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    CAS 1882-69-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1882-69-5, 2-nitro-5-methoxybenzoic acid, Benzoic acid, 5-methoxy-2-nitro-, Mfcd00151836, 5-methoxy-nitrobenzoic acid, 6-nitro-m-anisic acid
    Molecular Formula
    C8H7NO5
    Molecular Weight
    197.14  g/mol
    InChI Key
    URADKXVAIGMTEG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-methoxy-2-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7NO5/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    URADKXVAIGMTEG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1882-69-5

    2. 2-nitro-5-methoxybenzoic Acid

    3. Benzoic Acid, 5-methoxy-2-nitro-

    4. Mfcd00151836

    5. 5-methoxy-nitrobenzoic Acid

    6. 6-nitro-m-anisic Acid

    7. 5-methoxy-2-nitro-benzoic Acid

    8. 5-methoxy-2-nitrobenzoicacid

    9. Nsc364656

    10. 2-nitro-5-methoxybenzoate

    11. 2-nitro-5-methoxybenzoicacid

    12. Schembl269614

    13. 2-nitro-5-methoxy Benzoic Acid

    14. Dtxsid90320805

    15. Zinc163370

    16. 5-(methyloxy)-2-nitrobenzoic Acid

    17. Act12273

    18. Bcp28909

    19. Str05879

    20. 5-methoxy-2-nitrobenzoic Acid, 97%

    21. Akos000147444

    22. Ac-1099

    23. Cs-w002435

    24. Nsc 364656

    25. Nsc-364656

    26. Sy002263

    27. Db-044670

    28. Am20060092

    29. Ft-0620559

    30. M2245

    31. En300-51143

    32. A20392

    33. 882m695

    34. 2-nitro-5-methoxybenzoic Acid;6-nitro-m-anisicacid

    35. J-012127

    36. J-517682

    37. 6-nitro-m-anisic Acid;2-nitro-5-methoxybenzoic Acid

    38. Z90146674

    39. F0001-0675

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 197.14 g/mol
    Molecular Formula C8H7NO5
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass197.03242232 g/mol
    Monoisotopic Mass197.03242232 g/mol
    Topological Polar Surface Area92.4 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity236
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1