N-[5-chloro-2-(methoxyacetyl)phenyl]acetamide

2-Methoxy-5-chloroacetoacetanilide
5-Chloro-2-methoxyacetoacetanilide
Butanamide, N-(5-chloro-2-methoxyphenyl)-3-oxo-
N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide
o-Acetoacetanisidide, 5′-chloro-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	HSGGSKCDDPPKMD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)
IUPAC name chemrof:IUPAC_name	N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide
Molecular formula chemrof:molecular_formula	C11H12ClNO3
Molecular mass chemrof:molecular_mass	241.674
Monoisotopic mass chemrof:monoisotopic_mass	241.050571
SMILES string chemrof:smiles_string	COc1ccc(Cl)cc1NC(=O)CC(C)=O

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=52793-11-0	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.052.882	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6068806	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=165882	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1339611	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y11EJY685E	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.204C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/98791	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27294115	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
0fee1825-a8bb-4dec-8586-c5bda3430567	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
a5b2f0c4-58d0-424b-8d75-4de52d11c203	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
711b65ac-43ff-4d3b-aeb4-36f4d0fc0b3a	Environmental → Air → Indoor	EF 3.1	kg	2
27d407db-651c-463e-9947-a8ea09eb0b3c	Environmental → Air → Long-term	EF 3.1	kg	0
3290ef73-5c72-47c4-8f5b-bd925dff9505	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
92087964-1560-42c0-b5a4-22782d98e488	Environmental → Air → Unknown	EF 3.1	kg	2
4111c452-1a82-419c-a9be-9e722373603f	Environmental → Ground → Agricultural	EF 3.1	kg	2
e0d43c53-c066-4590-8704-62d556f71039	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
13047986-a477-4251-bed0-cefb6d7f0202	Environmental → Ground → Unknown	EF 3.1	kg	2
cdda9eb1-ecd5-468f-87d4-bf6d87945b2d	Environmental → Water → Long-term	EF 3.1	kg	0
83231463-f700-43e0-97d3-5cdc894333d6	Environmental → Water → Ocean	EF 3.1	kg	2
a68d4060-6996-4691-b4d1-432a783810c2	Environmental → Water → Surface water	EF 3.1	kg	2
e36cda4d-227b-4fda-b535-0219b282eaa6	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-5a34d8278102e5cf",
  "prefLabel": [
    {
      "@value": "N-[5-chloro-2-(methoxyacetyl)phenyl]acetamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methoxy-5-chloroacetoacetanilide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52793-11-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Chloro-2-methoxyacetoacetanilide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52793-11-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanamide, N-(5-chloro-2-methoxyphenyl)-3-oxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52793-11-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52793-11-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Acetoacetanisidide, 5′-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52793-11-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H12ClNO3"
      ],
      "attested_by": {
        "C11H12ClNO3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:98791"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HSGGSKCDDPPKMD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HSGGSKCDDPPKMD-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:98791"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "COc1ccc(Cl)cc1NC(=O)CC(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide"
        ]
      },
      "attested_by": {
        "N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        241.674
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "241.674": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        241.050571
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(Cl)cc1NC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "241.050571": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.204C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.052.882",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6068806",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=165882",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y11EJY685E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/98791",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[52793-11-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1339611",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27294115",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98791;CAS:52793-11-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52793-11-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0fee1825-a8bb-4dec-8586-c5bda3430567",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "52793-11-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=52793-11-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "258-189-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=258-189-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

N-[5-chloro-2-(methoxyacetyl)phenyl]acetamide

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard