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    CAS 96-97-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2-hydroxy-5-nitrobenzoic acid, 96-97-9, Anilotic acid, Benzoic acid, 2-hydroxy-5-nitro-, 5-nitro-2-hydroxybenzoic acid, 2-hydroxy-5-nitro-benzoic acid
    Molecular Formula
    C7H5NO5
    Molecular Weight
    183.12  g/mol
    InChI Key
    PPDRLQLKHRZIJC-UHFFFAOYSA-N
    FDA UNII
    82L9G7FYZ3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroxy-5-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
    2.1.3 InChI Key
    PPDRLQLKHRZIJC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    82L9G7FYZ3
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2-hydroxy-5-nitrobenzoic Acid

    2. 96-97-9

    3. Anilotic Acid

    4. Benzoic Acid, 2-hydroxy-5-nitro-

    5. 5-nitro-2-hydroxybenzoic Acid

    6. 2-hydroxy-5-nitro-benzoic Acid

    7. Salicylic Acid, 5-nitro-

    8. Mfcd00007338

    9. 5-nitro-salicylic Acid

    10. Unii-82l9g7fyz3

    11. 82l9g7fyz3

    12. Chebi:61281

    13. Nsc 183

    14. Nsc-183

    15. Einecs 202-548-8

    16. Ai3-08840

    17. Ec 202-548-8

    18. 2-hydroxy-5-nitrobenzoic Acid (5-nitrosalicylic Acid)

    19. 5-nitrosalicylsyre

    20. 6r7

    21. Mesalamine Impurity N

    22. 5-nitro Salicylic Acid

    23. 5-nitro Salicyclic Acid

    24. 5nsa

    25. 5-nitro-2-oxido-benzoate

    26. 5-nitrosalicyclic Acid

    27. Schembl129889

    28. Nsc183

    29. Chembl1940317

    30. Dtxsid2059142

    31. 5-nitro-2-oxidanyl-benzoic Acid

    32. 5-nitrosalicylic Acid Monohydrate

    33. 5-nitrosalicylic Acid [mi]

    34. Amy28238

    35. Stk259706

    36. 2-hydroxy-5-nitrobenzoic Acid, 99%

    37. Akos003241764

    38. Cs-w017068

    39. 5-nitro-2-hydroxobenzoic Acid Monohydrate

    40. Ac-13724

    41. As-10805

    42. Sy012884

    43. Mesalazine Impurity N [ep Impurity]

    44. Ft-0620722

    45. N0257

    46. En300-41267

    47. C19789

    48. S10804

    49. A845661

    50. Ak-918/40744396

    51. Q238554

    52. W-100125

    53. Z276119910

    54. 2-hydroxy-5-nitrobenzoic Acid; 5-nitrosalicylic Acid; Anilotic Acid; 5-nitro-2-hydroxybenzoic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 183.12 g/mol
    Molecular Formula C7H5NO5
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count13
    Formal Charge0
    Complexity223
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1