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    Also known as: 60838-50-8, (e)-3-methoxyprop-2-enenitrile, (e)-3-methoxyacrylonitrile, (e)-3-methoxy-2-propenenitrile, 3-methoxyacrylonitrile, mixture of isomers, 3-methoxyacrylonitrile mixture of cis andtrans
    Molecular Formula
    C4H5NO
    Molecular Weight
    83.09  g/mol
    InChI Key
    IPCRTSDORDQHRO-DUXPYHPUSA-N
    CAS 60838-50-8
    1 2D Structure

    CAS 60838-50-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-methoxyprop-2-enenitrile
    2.1.2 InChI
    InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3/b4-2+
    2.1.3 InChI Key
    IPCRTSDORDQHRO-DUXPYHPUSA-N
    2.1.4 Canonical SMILES
    COC=CC#N
    2.1.5 Isomeric SMILES
    CO/C=C/C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 60838-50-8

    2. (e)-3-methoxyprop-2-enenitrile

    3. (e)-3-methoxyacrylonitrile

    4. (e)-3-methoxy-2-propenenitrile

    5. 3-methoxyacrylonitrile, Mixture Of Isomers

    6. 3-methoxyacrylonitrile Mixture Of Cis Andtrans

    7. Trans-3-methoxyacrylonitrile

    8. 69194-03-2

    9. Zinc2584614

    10. Mfcd00044798

    11. Akos009158154

    12. F16426

    13. A832917

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 83.09 g/mol
    Molecular Formula C4H5NO
    XLogP30.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass83.037113783 g/mol
    Monoisotopic Mass83.037113783 g/mol
    Topological Polar Surface Area33 Ų
    Heavy Atom Count6
    Formal Charge0
    Complexity87
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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