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    CAS 162012-69-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 162012-69-3, 7-fluoro-6-nitro-4-hydroxyquinazoline, 7-fluoro-6-nitroquinazolin-4-ol, 7-fluoro-6-nitro-1h-quinazolin-4-one, 7-fluoro-6-nitro-3,4-dihydroquinazolin-4-one, 7-fluoro-6-nitroquinazolin-4(1h)-one
    Molecular Formula
    C8H4FN3O3
    Molecular Weight
    209.13  g/mol
    InChI Key
    VTUAEMSZEIGQRM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-fluoro-6-nitro-3H-quinazolin-4-one
    2.1.2 InChI
    InChI=1S/C8H4FN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
    2.1.3 InChI Key
    VTUAEMSZEIGQRM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C2C(=CC(=C1[N+](=O)[O-])F)N=CNC2=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 162012-69-3

    2. 7-fluoro-6-nitro-4-hydroxyquinazoline

    3. 7-fluoro-6-nitroquinazolin-4-ol

    4. 7-fluoro-6-nitro-1h-quinazolin-4-one

    5. 7-fluoro-6-nitro-3,4-dihydroquinazolin-4-one

    6. 7-fluoro-6-nitroquinazolin-4(1h)-one

    7. 4(1h)-quinazolinone, 7-fluoro-6-nitro-

    8. 7-fluoro-6-nitro-3h-quinazolin-4-one

    9. 7-fluoro-6-nitro-4(h)-quinazoline

    10. 7-fluoro-4-hydroxy-6-nitroquinazoline

    11. 7-fluoro-6-nitro-4-hydroxy-quinazoline

    12. Schembl25844

    13. Vtuaemszeigqrm-uhfffaoysa-

    14. Dtxsid10427688

    15. Cs-b0788

    16. Zinc3888591

    17. Mfcd07841697

    18. Mfcd08458874

    19. Akos000119293

    20. Akos009079807

    21. Akos025213097

    22. Fd13097

    23. Gs-4123

    24. Mb05113

    25. Pb14608

    26. 7-fluoro-6-nitroquinazoline-4(3h)-one

    27. Ac-22518

    28. Sy027331

    29. A3595

    30. Am20030090

    31. F1091

    32. Ft-0660825

    33. En300-23573

    34. 7-fluoro-6-nitro-1,4-dihydroquinazolin-4-one

    35. Ab00739749-01

    36. 012f693

    37. 012q693

    38. 7-fluoro-6-nitro-4-hydroxy-quinazoline, Aldrichcpr

    39. J-009884

    40. J-519254

    2.3 Create Date
    2019-01-10
    3 Chemical and Physical Properties
    Molecular Weight 209.13 g/mol
    Molecular Formula C8H4FN3O3
    XLogP30.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass209.02366916 g/mol
    Monoisotopic Mass209.02366916 g/mol
    Topological Polar Surface Area87.3 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity328
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1