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3-pyridinecarboxamide, N-[(phenylamino)carbonyl]

fo-e640d488b2fa65c4

Identity

Type
Neutral molecule
CAS
26972-01-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-pyridinecarboxamide, N-[(phenylamino)carbonyl]

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QSHWUEPEDUMMBW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H11N3O2/c17-12(10-5-4-8-14-9-10)16-13(18)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17,18)
IUPAC name chemrof:IUPAC_name 3-pyridinecarboxamide, N-[(phenylamino)carbonyl]
Molecular formula chemrof:molecular_formula C13H11N3O2
Molecular mass chemrof:molecular_mass 241.25
Monoisotopic mass chemrof:monoisotopic_mass 241.085127
SMILES string chemrof:smiles_string O=C(NC(=O)c1cccnc1)Nc1ccccc1

Known URLs

4

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=26972-01-0 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70877120 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23424245 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82858857 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4a93fbee-732a-4d29-8b18-db6bf15f2223 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b50cc3eb-0a42-449d-b7a9-fe323bea3b78 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4c2681ba-8654-4d89-8369-b4400de8a152 Environmental → Air → Indoor EF 3.1 kg 2
07b2e65b-1214-4391-abdd-708b478009f3 Environmental → Air → Long-term EF 3.1 kg 0
cdd34c12-c186-49fc-8a2c-9d1bd4c12f36 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e7e801c6-6042-43bd-89fd-9dbf27657cdc Environmental → Air → Unknown EF 3.1 kg 2
db02dceb-57e4-4bc4-a552-5ca34f726dd4 Environmental → Ground → Agricultural EF 3.1 kg 2
271e726a-5f69-4510-b72a-31db4062f83a Environmental → Ground → Non-agricultural EF 3.1 kg 2
700509b6-6d6b-4a67-8a52-7fa72c5dd96f Environmental → Ground → Unknown EF 3.1 kg 2
28c5d8b6-8985-4710-a062-c500566b1943 Environmental → Water → Long-term EF 3.1 kg 0
02bb3061-5ba2-421f-84f7-a15153484aa8 Environmental → Water → Ocean EF 3.1 kg 2
ad7e63fc-fc63-4536-8740-98e6e588c699 Environmental → Water → Surface water EF 3.1 kg 2
c0882a02-1b3f-4e03-a611-1ac220c0df09 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e640d488b2fa65c4",
  "prefLabel": [
    {
      "@value": "3-pyridinecarboxamide, N-[(phenylamino)carbonyl]",
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      "@lang": "en",
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  "altLabel": [],
  "properties": {
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      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
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            "O=C(NC(=O)c1cccnc1)Nc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "QSHWUEPEDUMMBW-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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        },
        {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-pyridinecarboxamide, N-[(phenylamino)carbonyl]"
        ]
      },
      "attested_by": {
        "3-pyridinecarboxamide, N-[(phenylamino)carbonyl]": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        241.25
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)NC(=O)NC(=O)C2=CN=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(NC(=O)c1cccnc1)Nc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "241.25": [
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          "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": [
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      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=26972-01-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70877120",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26972-01-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23424245",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[26972-01-0]"
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    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26972-01-0]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02bb3061-5ba2-421f-84f7-a15153484aa8",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "26972-01-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=26972-01-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=26972-01-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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