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    CAS 6635-20-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6635-20-7, 4-hydroxy-3-methoxy-5-nitrobenzaldehyde, Vanillin, 5-nitro-, Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-, 3-methoxy-4-hydroxy-5-nitrobenzaldhyde, 3-methoxy-4-hydroxy-5-nitrobenzaldehyde
    Molecular Formula
    C8H7NO5
    Molecular Weight
    197.14  g/mol
    InChI Key
    ZEHYRTJBFMZHCY-UHFFFAOYSA-N
    FDA UNII
    G6SQ47R9WB
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-hydroxy-3-methoxy-5-nitrobenzaldehyde
    2.1.2 InChI
    InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
    2.1.3 InChI Key
    ZEHYRTJBFMZHCY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=CC(=C1O)[N+](=O)[O-])C=O
    2.2 Other Identifiers
    2.2.1 UNII
    G6SQ47R9WB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 6635-20-7

    2. 4-hydroxy-3-methoxy-5-nitrobenzaldehyde

    3. Vanillin, 5-nitro-

    4. Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-

    5. 3-methoxy-4-hydroxy-5-nitrobenzaldhyde

    6. 3-methoxy-4-hydroxy-5-nitrobenzaldehyde

    7. Mfcd00007118

    8. 4-hydroxy-3-methoxy-5-nitro-benzaldehyde

    9. G6sq47r9wb

    10. Nsc-16932

    11. Nsc-35352

    12. 4-hydroxy-3-nitro-5-methoxybenzaldehyde

    13. 5-nitrovanilline

    14. 5-nitro Vanillin

    15. Einecs 229-633-2

    16. 4-hydroxy-5-methoxy-3-nitrobenzaldehyde

    17. 5-nitrovanillin, 97%

    18. Unii-g6sq47r9wb

    19. Ec 229-633-2

    20. Oprea1_286369

    21. Schembl344482

    22. Dtxsid2075344

    23. Chebi:48385

    24. Zinc337547

    25. Nsc16932

    26. Nsc35352

    27. Bbl023589

    28. Nsc 16932

    29. Nsc 35352

    30. Stk036996

    31. Akos000120593

    32. Ac-2596

    33. Cs-w015680

    34. Gs-3108

    35. 3-nitro-4-hydroxy-5-methoxybenzaldehyde

    36. Sy002288

    37. 4-hydroxy-3-methoxy-5-nitrobenzaldehyde #

    38. Db-004005

    39. Am20060708

    40. Ft-0620727

    41. H0728

    42. 5-nitro-4-hydroxy-3-methoxybenzaldehyde

    43. 635n207

    44. Aq-776/40900925

    45. W-104760

    46. Q27121176

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 197.14 g/mol
    Molecular Formula C8H7NO5
    XLogP31.4
    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
    Complexity226
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1