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    CAS 14805-29-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 14805-29-9, Exo-hexahydro-1h-4,7-methanoisoindole-1,3(2h)-dione, 2,3-norbornanedicarboximide, exo-, Kqp7hxs2r5, (3ar,4s,7r,7as) 4,7-methano-1h-isoindole-1,3(2h)-dione, (3ar,4s,7r,7as)-rel-hexahydro-4,7-methano-1h-isoindole-1,3(2h)-dione
    Molecular Formula
    C9H11NO2
    Molecular Weight
    165.19  g/mol
    InChI Key
    RIVOBMOBWMOLDJ-RNGGSSJXSA-N
    FDA UNII
    KQP7HXS2R5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
    2.1.2 InChI
    InChI=1S/C9H11NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-7H,1-3H2,(H,10,11,12)/t4-,5+,6+,7-
    2.1.3 InChI Key
    RIVOBMOBWMOLDJ-RNGGSSJXSA-N
    2.1.4 Canonical SMILES
    C1CC2CC1C3C2C(=O)NC3=O
    2.1.5 Isomeric SMILES
    C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)NC3=O
    2.2 Other Identifiers
    2.2.1 UNII
    KQP7HXS2R5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 14805-29-9

    2. Exo-hexahydro-1h-4,7-methanoisoindole-1,3(2h)-dione

    3. 2,3-norbornanedicarboximide, Exo-

    4. Kqp7hxs2r5

    5. (3ar,4s,7r,7as) 4,7-methano-1h-isoindole-1,3(2h)-dione

    6. (3ar,4s,7r,7as)-rel-hexahydro-4,7-methano-1h-isoindole-1,3(2h)-dione

    7. Nsc-238001

    8. (1r,2s,6r,7s)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

    9. (3ar,4s,7r,7as)4,7-methano-1h-isoindole-1,3(2h)-dione

    10. 4,7-methano-1h-isoindole-1,3(2h)-dione, Hexahydro-, (3ar,4s,7r,7as)-

    11. Mfcd12964181

    12. Exo-2,3-norbornanedicarboximide

    13. Unii-kqp7hxs2r5

    14. Schembl2545200

    15. Dtxsid10444279

    16. (3ar,4s,7r,7as)-hexahydro-4,7-methano-2h-isoindole-1,3-dione

    17. Bcp04722

    18. Zinc1762541

    19. Bbl102786

    20. Stl556592

    21. Zb1362

    22. Akos015999575

    23. Cs-w003844

    24. 4,7-methano-1h-isoindole-1,3(2h)-dione, Hexahydro-, (3ar,4s,7r,7as)-rel-

    25. Ds-15434

    26. N1116

    27. Bicyclo[2,2,1]heptane-2,3-di-exo-carboximide

    28. J-501167

    29. (3ar,4s,7r,7as)-4,7-methano-1h-isoindole-1,3(2h)-dione

    30. (3as,4r,7s,7ar)-hexahydro-4,7-methano-1h-isoindole-1,3-(2h)-dione

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 165.19 g/mol
    Molecular Formula C9H11NO2
    XLogP30.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass165.078978594 g/mol
    Monoisotopic Mass165.078978594 g/mol
    Topological Polar Surface Area46.2 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity248
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1