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    CAS 1588-83-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1588-83-6, Benzoic acid, 4-amino-3-nitro-, 4-carboxy-2-nitroaniline, 3-nitro-4-aminobenzoic acid, 3-nitro-4-aminobenozic acid, 4-amino-3-nitrobenzoicacid
    Molecular Formula
    C7H6N2O4
    Molecular Weight
    182.13  g/mol
    InChI Key
    ZZNAYFWAXZJITH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-3-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
    2.1.3 InChI Key
    ZZNAYFWAXZJITH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1588-83-6

    2. Benzoic Acid, 4-amino-3-nitro-

    3. 4-carboxy-2-nitroaniline

    4. 3-nitro-4-aminobenzoic Acid

    5. 3-nitro-4-aminobenozic Acid

    6. 4-amino-3-nitrobenzoicacid

    7. Mfcd00017009

    8. 4-amino-3-nitro-benzoic Acid

    9. Nsc20673

    10. Einecs 216-453-4

    11. Nsc 20673

    12. 2-nitro-4-carboxyaniline

    13. Unii-4wn3lt7bg2

    14. 4-amino3-nitrobenzoic Acid

    15. 3-nitro-4-aminobenzoesaure

    16. 4wn3lt7bg2

    17. Mls000773514

    18. Schembl441296

    19. 3-nitro-4-amino-benzoic Acid

    20. Schembl7601589

    21. Chembl1558258

    22. Dtxsid7061805

    23. Hms2731f04

    24. Act08055

    25. Zinc4087631

    26. 4-amino-3-nitrobenzoic Acid, 97%

    27. Ac-063

    28. Ac8102

    29. Nsc-20673

    30. Stk661382

    31. Akos001073540

    32. Akos015965522

    33. As-8188

    34. Cs-w008978

    35. Ncgc00246056-01

    36. Smr000364241

    37. Sy003386

    38. Db-050545

    39. Am20030069

    40. Bb 0256490

    41. Ft-0617502

    42. En300-03925

    43. A20156

    44. 588a836

    45. W-107990

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 182.13 g/mol
    Molecular Formula C7H6N2O4
    XLogP30.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass182.03275668 g/mol
    Monoisotopic Mass182.03275668 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity225
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1