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3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-n-(3-nitrophenyl)naphthalene-2-carboxamide

fo-f9699149885b4c8a

Identity

Type
Neutral molecule
CAS
6471-49-4
EC
229-313-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-n-(3-nitrophenyl)naphthalene-2-carboxamide

Alternative labels

31

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SOFRHZUTPGJWAM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)
IUPAC name chemrof:IUPAC_name 2-Naphthalenecarboxamide, 3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-N-(3-nitrophenyl)-
Molecular formula chemrof:molecular_formula C24H17N5O7
Molecular mass chemrof:molecular_mass 487.428
Monoisotopic mass chemrof:monoisotopic_mass 487.112798
SMILES string chemrof:smiles_string COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12

Known URLs

6

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=6471-49-4 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3021227 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/082H78U257 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.108H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/22979 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126615064 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
21144835-e492-4476-9c0c-10035a68538a Environmental → Air → Aircraft cruise height EF 3.1 kg 0
ee6b3ac0-1149-4188-9181-af50cbdb13b2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
faf4ec87-1e17-46a3-a654-51b6caa2c400 Environmental → Air → Indoor EF 3.1 kg 0
f9666797-b276-4a4c-8253-cc4a51c37ba6 Environmental → Air → Long-term EF 3.1 kg 0
467bb2cf-6782-47d2-bfb6-f180352fc8fe Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
d562bab9-bfe3-4233-87a4-1e1856e1644f Environmental → Air → Unknown EF 3.1 kg 0
cbcf759b-dc4b-48bd-ba60-eeab919e72f7 Environmental → Ground → Agricultural EF 3.1 kg 0
443be2c9-4a4a-4fb4-a985-58c01a08a0dd Environmental → Ground → Non-agricultural EF 3.1 kg 0
8e23d7d4-d02d-41a8-a81e-1932e9692b45 Environmental → Ground → Unknown EF 3.1 kg 0
8bbb5e80-21f9-436d-a728-8aa4d047960d Environmental → Water → Long-term EF 3.1 kg 0
727df08f-fc8c-4933-8088-9d0ea7124412 Environmental → Water → Ocean EF 3.1 kg 0
bbea40f1-eb69-4f8f-8bc7-d667260d3c24 Environmental → Water → Surface water EF 3.1 kg 0
f88394a4-e140-42de-8969-0176b15a3d3f Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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            "COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12"
          ]
        }
      ],
      "attested_by": {
        "COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)"
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-Naphthalenecarboxamide, 3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-N-(3-nitrophenyl)-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
        "2-Naphthalenecarboxamide, 3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-N-(3-nitrophenyl)-"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-Naphthalenecarboxamide, 3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-N-(3-nitrophenyl)-"
        ]
      },
      "attested_by": {
        "2-Naphthalenecarboxamide, 3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-N-(3-nitrophenyl)-": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        487.428
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12"
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        }
      ],
      "attested_by": {
        "487.428": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
        487.112798
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12"
          ]
        }
      ],
      "attested_by": {
        "487.112798": [
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          "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=J34.108H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:22979;CAS:6471-49-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6471-49-4]"
      }
    },
    {
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      }
    },
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        "prov:wasDerivedFrom": "pubchem.identifiers[6471-49-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/082H78U257",
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[6471-49-4]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "21144835-e492-4476-9c0c-10035a68538a",
    "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",
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      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "6471-49-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=6471-49-4"
      ],
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      ],
      "provenance": {
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    },
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      "@value": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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