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    BUILDING BLOCK

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    Chemistry

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    Also known as: 863127-76-8, (e)-n-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide, 2-propenamide, n-(2-chloro-6-methylphenyl)-3-ethoxy-, (2e)-, Schembl93826, Schembl93827, Amy16447
    Molecular Formula
    C12H14ClNO2
    Molecular Weight
    239.70  g/mol
    InChI Key
    DBYFNZJHXGNAGW-BQYQJAHWSA-N
    CAS 863127-76-8
    1 2D Structure

    CAS 863127-76-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-N-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide
    2.1.2 InChI
    InChI=1S/C12H14ClNO2/c1-3-16-8-7-11(15)14-12-9(2)5-4-6-10(12)13/h4-8H,3H2,1-2H3,(H,14,15)/b8-7+
    2.1.3 InChI Key
    DBYFNZJHXGNAGW-BQYQJAHWSA-N
    2.1.4 Canonical SMILES
    CCOC=CC(=O)NC1=C(C=CC=C1Cl)C
    2.1.5 Isomeric SMILES
    CCO/C=C/C(=O)NC1=C(C=CC=C1Cl)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 863127-76-8

    2. (e)-n-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide

    3. 2-propenamide, N-(2-chloro-6-methylphenyl)-3-ethoxy-, (2e)-

    4. Schembl93826

    5. Schembl93827

    6. Amy16447

    7. Bcp12441

    8. Mfcd13185963

    9. Zinc55161469

    10. Akos015890090

    11. Ac-8960

    12. Ds-18611

    13. Db-076596

    14. Cs-0151953

    15. 127c768

    16. (e)-n-(2-chloro-6-methylphenyl)-3-ethoxyl Acrylamide

    17. (2e)-n-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide

    2.3 Create Date
    2010-01-26
    3 Chemical and Physical Properties
    Molecular Weight 239.70 g/mol
    Molecular Formula C12H14ClNO2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass239.0713064 g/mol
    Monoisotopic Mass239.0713064 g/mol
    Topological Polar Surface Area38.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity255
    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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