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    79752-03-7

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

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    2D Structure
    Also known as: 79752-03-7, 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone, 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz[b,f]azepine, 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz(b,f)azepine, 1-{5-nitro-2-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one, Einecs 279-251-5
    Molecular Formula
    C16H14N2O3
    Molecular Weight
    282.29  g/mol
    InChI Key
    LZEJPLZDYOQHSM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
    2.1.2 InChI
    InChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3
    2.1.3 InChI Key
    LZEJPLZDYOQHSM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 79752-03-7

    2. 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

    3. 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz[b,f]azepine

    4. 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz(b,f)azepine

    5. 1-{5-nitro-2-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one

    6. Einecs 279-251-5

    7. Ethanone,1-(10,11-dihydro-3-nitro-5h-dibenz[b,f]azepin-5-yl)-

    8. Chemdiv1_020026

    9. Cambridge Id 5478742

    10. Oprea1_009387

    11. Oprea1_701382

    12. Mls001209440

    13. Chembl1322020

    14. Schembl19224977

    15. Hms643o06

    16. 1-(3-nitro-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone

    17. Dtxsid101000705

    18. Hms2829i05

    19. Stl307803

    20. Akos000547580

    21. As-71194

    22. Smr000516297

    23. Ft-0645034

    24. W12146

    25. Ab00086548-01

    26. A839749

    27. Sr-01000403935

    28. 4-(3-chlorophenyl)-2-(pyridin-3-yl)butanenitrile

    29. J-650396

    30. Sr-01000403935-1

    31. W-111543

    32. 1-(3-nitro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)ethan-1-one

    33. 1-(3-nitro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)-1-ethanone

    2.3 Create Date
    2005-07-15
    3 Chemical and Physical Properties
    Molecular Weight 282.29 g/mol
    Molecular Formula C16H14N2O3
    XLogP33
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area66.1
    Heavy Atom Count21
    Formal Charge0
    Complexity420
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1