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    CAS 6296-53-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6296-53-3, N-(1,3-dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide, 3-acetylaminophthalic anhydride, 1,3-dioxo-2-isoindolineaceticacid, N-(1,3-dioxo-2-benzofuran-4-yl)acetamide, Acetamide, n-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)-
    Molecular Formula
    C10H7NO4
    Molecular Weight
    205.17  g/mol
    InChI Key
    PAUAJOABXCGLCN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
    2.1.2 InChI
    InChI=1S/C10H7NO4/c1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h2-4H,1H3,(H,11,12)
    2.1.3 InChI Key
    PAUAJOABXCGLCN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1=CC=CC2=C1C(=O)OC2=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 6296-53-3

    2. N-(1,3-dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide

    3. 3-acetylaminophthalic Anhydride

    4. 1,3-dioxo-2-isoindolineaceticacid

    5. N-(1,3-dioxo-2-benzofuran-4-yl)acetamide

    6. Acetamide, N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)-

    7. Mfcd00453138

    8. N-(1,3-dihydro-1,3-dioxoisobenzofuran-4-yl)acetamide

    9. N-(1,3-dioxo-4-isobenzofuranyl)acetamide

    10. 4-acetamido-1,3-isobenzofurandione

    11. Nsc16261

    12. Acetamide,n-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)

    13. N-(1,3-dioxo-1,3-dihydro-2-benzofuran-4-yl)acetamide

    14. 3-acetamidopthalic Anhydride

    15. Schembl303302

    16. 3-acetamido-phthalic Anhydride

    17. 3-acetylaminophthalsaureanhydrid

    18. N-(1,3-dioxo-1,3-dihydro-isobenzofuran-4-yl)acetamide

    19. Amy4064

    20. Dtxsid00978816

    21. Bcp09393

    22. Cs-m2812

    23. Nsc17048

    24. Nsc-16261

    25. Nsc-17048

    26. Zinc97957375

    27. Akos002687661

    28. Ds-7780

    29. Ac-30405

    30. Sy046903

    31. Db-024694

    32. Ft-0767491

    33. A854757

    34. N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)acetamide

    35. N-(1,3-dioxo-1,3-dihydroisobenzo[b]furan-4-yl)acetamide

    36. N-(1,3-dioxo-1,3-dihydro-2-benzofuran-4-yl)ethanimidic Acid

    37. Not Available;n-(1,3-dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 205.17 g/mol
    Molecular Formula C10H7NO4
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass205.03750770 g/mol
    Monoisotopic Mass205.03750770 g/mol
    Topological Polar Surface Area72.5 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity325
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1