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    Chemistry

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    Also known as: 899809-64-4, (e)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid, (e)-3-(5-nitrocyclohex-1-en-1-yl)acrylicacid, (2e)-3-(5-nitrocyclohex-1-en-1-yl)prop-2-enoic acid, Schembl2286986, Dtxsid10657928
    Molecular Formula
    C9H11NO4
    Molecular Weight
    197.19  g/mol
    InChI Key
    PEYXGOWSKLZBEO-SNAWJCMRSA-N
    CAS 899809-64-4
    1 2D Structure

    CAS 899809-64-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid
    2.1.2 InChI
    InChI=1S/C9H11NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h2,4-5,8H,1,3,6H2,(H,11,12)/b5-4+
    2.1.3 InChI Key
    PEYXGOWSKLZBEO-SNAWJCMRSA-N
    2.1.4 Canonical SMILES
    C1CC(CC(=C1)C=CC(=O)O)[N+](=O)[O-]
    2.1.5 Isomeric SMILES
    C1CC(CC(=C1)/C=C/C(=O)O)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 899809-64-4

    2. (e)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic Acid

    3. (e)-3-(5-nitrocyclohex-1-en-1-yl)acrylicacid

    4. (2e)-3-(5-nitrocyclohex-1-en-1-yl)prop-2-enoic Acid

    5. Schembl2286986

    6. Dtxsid10657928

    7. Zkb80964

    8. Mfcd16877199

    9. Akos015918295

    10. Ds-5708

    11. 3-(5-nitrocyclohex-1-enyl)acrylic Acid

    12. Ac-30216

    13. Ls-13629

    14. Cs-0068804

    15. (2e)-3-(5-nitrocyclohex-1-enyl)acrylic Acid

    16. F17855

    17. A917203

    18. A1-03407

    19. 2-propenoic Acid, 3-(5-nitro-1-cyclohexen-1-yl)-, (2e)-

    2.3 Create Date
    2009-10-12
    3 Chemical and Physical Properties
    Molecular Weight 197.19 g/mol
    Molecular Formula C9H11NO4
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass197.06880783 g/mol
    Monoisotopic Mass197.06880783 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity300
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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