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    CAS-613-50-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 613-50-3, Quinoline, 6-nitro-, 6-nitro-quinoline, Mfcd00006799, Nsc-4141, 7033583n3j
    Molecular Formula
    C9H6N2O2
    Molecular Weight
    174.16  g/mol
    InChI Key
    SMHPLBXIVNQFBA-UHFFFAOYSA-N
    FDA UNII
    7033583N3J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-nitroquinoline
    2.1.2 InChI
    InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H
    2.1.3 InChI Key
    SMHPLBXIVNQFBA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1
    2.2 Other Identifiers
    2.2.1 UNII
    7033583N3J
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 613-50-3

    2. Quinoline, 6-nitro-

    3. 6-nitro-quinoline

    4. Mfcd00006799

    5. Nsc-4141

    6. 7033583n3j

    7. 6-nitro Quinoline

    8. Ccris 456

    9. Nsc 4141

    10. Einecs 210-346-6

    11. Brn 0136138

    12. Ai3-08863

    13. Nsc4141

    14. Unii-7033583n3j

    15. Dsstox_cid_984

    16. 6-nitroquinoline, 98%

    17. Nitroquinoline, 6-

    18. Dsstox_rid_75906

    19. Dsstox_gsid_20984

    20. Oprea1_316994

    21. Oprea1_756562

    22. 5-20-07-00326 (beilstein Handbook Reference)

    23. Schembl366012

    24. Chembl353078

    25. Dtxsid1020984

    26. Zinc331721

    27. Act06145

    28. Amy23304

    29. Bcp27373

    30. Str06205

    31. Tox21_200508

    32. Bbl034646

    33. Stl426671

    34. Akos000131406

    35. Ac-5110

    36. Cs-w017512

    37. Sb67571

    38. Ncgc00248666-01

    39. Ncgc00258062-01

    40. Cas-613-50-3

    41. Sy008973

    42. Db-012204

    43. Ft-0621280

    44. N0252

    45. A15691

    46. Ac-907/25014227

    47. Sr-01000473458

    48. J-200080

    49. Sr-01000473458-1

    50. Q27265819

    51. F0848-0299

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 174.16 g/mol
    Molecular Formula C9H6N2O2
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass174.042927438 g/mol
    Monoisotopic Mass174.042927438 g/mol
    Topological Polar Surface Area58.7 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity202
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1