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    CAS 41263-74-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 41263-74-5, 4-methylamino-3-nitrobenzoic acid, 4-methylamino-3-nitro-benzoic acid, Benzoic acid, 4-(methylamino)-3-nitro-, Mfcd00464322, 4-(methylamino)-3-nitrobenzoicacid
    Molecular Formula
    C8H8N2O4
    Molecular Weight
    196.16  g/mol
    InChI Key
    KSMLIIWEQBYUKA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(methylamino)-3-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
    2.1.3 InChI Key
    KSMLIIWEQBYUKA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 41263-74-5

    2. 4-methylamino-3-nitrobenzoic Acid

    3. 4-methylamino-3-nitro-benzoic Acid

    4. Benzoic Acid, 4-(methylamino)-3-nitro-

    5. Mfcd00464322

    6. 4-(methylamino)-3-nitrobenzoicacid

    7. Nsc 138300

    8. Nsc138300

    9. Lead(ii)fluoride

    10. Schembl321911

    11. Chembl237731

    12. Dtxsid20300675

    13. 3-nitro-4-methylaminobenzoic Acid

    14. 4-methylamino-3-nitro Benzoicacid

    15. 4-methylamino-3-nitro Benzoic Acid

    16. Bcp08906

    17. Zinc3887891

    18. Ac-596

    19. Akos000214826

    20. Akos015965483

    21. Cs-w002629

    22. Ds-1047

    23. Nsc-138300

    24. Bp-30015

    25. Sy009730

    26. Db-070164

    27. A6844

    28. Am20061057

    29. Bb 0218125

    30. Ft-0647367

    31. M2423

    32. En300-09753

    33. 263m745

    34. Ae-641/04642006

    35. A1-00098

    36. J-513766

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 196.16 g/mol
    Molecular Formula C8H8N2O4
    XLogP31.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass196.04840674 g/mol
    Monoisotopic Mass196.04840674 g/mol
    Topological Polar Surface Area95.2 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity238
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1