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    CAS 56011-12-2

    PharmaCompass
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    2D Structure
    Also known as: 2,2-diethoxypropanenitrile, 56011-12-2, Propanenitrile, 2,2-diethoxy-, Diethoxypropionitrile, 2,2-diethoxy-propionitrile, 2,2-diethoxypro-pionitrile
    Molecular Formula
    C7H13NO2
    Molecular Weight
    143.18  g/mol
    InChI Key
    QPFCLGADWIWYFW-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2-diethoxypropanenitrile
    2.1.2 InChI
    InChI=1S/C7H13NO2/c1-4-9-7(3,6-8)10-5-2/h4-5H2,1-3H3
    2.1.3 InChI Key
    QPFCLGADWIWYFW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(C)(C#N)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2,2-diethoxypropanenitrile

    2. 56011-12-2

    3. Propanenitrile, 2,2-diethoxy-

    4. Diethoxypropionitrile

    5. 2,2-diethoxy-propionitrile

    6. 2,2-diethoxypro-pionitrile

    7. 2,2'-diethoxypropanenitrile

    8. 2,2-diethoxypropanenitrile #

    9. Schembl443248

    10. Dtxsid80340693

    11. 2,2-diethoxypropionitrile, 98%

    12. Mfcd00209573

    13. Akos015913028

    14. Db-004317

    15. D2866

    16. D90123

    17. En300-6477598

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 143.18 g/mol
    Molecular Formula C7H13NO2
    XLogP30.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area42.2
    Heavy Atom Count10
    Formal Charge0
    Complexity130
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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