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    CAS 116313-85-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 116313-85-0, 3,4-dihydroxy-5-nitrobenzaldehdye, 3-nitro-4,5-dihydroxybenzaldehyde, Benzaldehyde, 3,4-dihydroxy-5-nitro-, 3,4-dihydroxy-5-nitro benzaldehyde, 3,4-dihydroxy-5-nitro-benzaldehyde
    Molecular Formula
    C7H5NO5
    Molecular Weight
    183.12  g/mol
    InChI Key
    BBFJODMCHICIAA-UHFFFAOYSA-N
    FDA UNII
    34J6743XV2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-dihydroxy-5-nitrobenzaldehyde
    2.1.2 InChI
    InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
    2.1.3 InChI Key
    BBFJODMCHICIAA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O
    2.2 Other Identifiers
    2.2.1 UNII
    34J6743XV2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Dhnb Compound

    2.3.2 Depositor-Supplied Synonyms

    1. 116313-85-0

    2. 3,4-dihydroxy-5-nitrobenzaldehdye

    3. 3-nitro-4,5-dihydroxybenzaldehyde

    4. Benzaldehyde, 3,4-dihydroxy-5-nitro-

    5. 3,4-dihydroxy-5-nitro Benzaldehyde

    6. 3,4-dihydroxy-5-nitro-benzaldehyde

    7. Entacapone Ep Impurity C

    8. Chembl1244

    9. Mfcd00871897

    10. 34j6743xv2

    11. 3,4-dihydroxy-5-nitrobenzaldehyde (rat)

    12. Brn 3283877

    13. Unii-34j6743xv2

    14. Ec 441-810-8

    15. 0-08-00-00261 (beilstein Handbook Reference)

    16. Schembl346035

    17. Zinc2779

    18. 3,4-dihydroxy5-nitrobenzaldehyde

    19. Dtxsid60151345

    20. 3,4-dihydroxy 5-nitrobenzaldehyde

    21. 3,4-dihydroxy-5-nitrobenzaidehyde

    22. 3.4-dihydroxy-5-nitrobenzaldehyde

    23. Bcp29689

    24. 3,4-dihydroxy -5-nitrobenzaldehyde

    25. 3,4-dihydroxy-5-nitrobenz-aldehyde

    26. 3-nitro-4,5-dihydroxy Benzaldehyde

    27. Ac-351

    28. Ac1717

    29. Bdbm50004043

    30. Stl433372

    31. Akos006343240

    32. Cs-w021800

    33. As-12950

    34. Sy032511

    35. Db-012800

    36. Entacapone Impurity C [ep Impurity]

    37. A2389

    38. Am20020247

    39. D3645

    40. Ft-0659770

    41. 3,4-dihydroxy-5-nitrobenzaldehyde, Aldrichcpr

    42. 313d850

    43. Q-102830

    44. 3,4-dihydroxy-5-nitrobenzaldehyde; 3-nitro-4,5-dihydroxybenzaldehyde

    45. 3,4-dihydroxy-5-nitro-benzaldehyd Pound>>dhnb Compound Pound>>entacapone Ep Impurity C

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 183.12 g/mol
    Molecular Formula C7H5NO5
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass183.01677226 g/mol
    Monoisotopic Mass183.01677226 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity213
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1