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    Chemistry

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    Also known as: 111230-59-2, 4-chloro-2-(methoxyimino)-3-oxobutanoic acid, (z)-4-chloro-2-methoxyimino-3-oxobutanoic acid, Butanoic acid,4-chloro-2-(methoxyimino)-3-oxo-, (2z)-, (z)-4-chloro-2-methoxyimino-3-oxobutanoicacid, Dtxsid70699581
    Molecular Formula
    C5H6ClNO4
    Molecular Weight
    179.56  g/mol
    InChI Key
    QWNGESOREPKWTG-UHFFFAOYSA-N
    CAS 111230-59-2
    1 2D Structure

    CAS 111230-59-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-2-methoxyimino-3-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C5H6ClNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)
    2.1.3 InChI Key
    QWNGESOREPKWTG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CON=C(C(=O)CCl)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 111230-59-2

    2. 4-chloro-2-(methoxyimino)-3-oxobutanoic Acid

    3. (z)-4-chloro-2-methoxyimino-3-oxobutanoic Acid

    4. Butanoic Acid,4-chloro-2-(methoxyimino)-3-oxo-, (2z)-

    5. (z)-4-chloro-2-methoxyimino-3-oxobutanoicacid

    6. Dtxsid70699581

    7. Zinc256081509

    8. 4-chloro-2-methoxyimino-3-oxobutyric Acid

    9. A802326

    10. 4-chloranyl-2-methoxyimino-3-oxidanylidene-butanoic Acid

    2.3 Create Date
    2011-10-30
    3 Chemical and Physical Properties
    Molecular Weight 179.56 g/mol
    Molecular Formula C5H6ClNO4
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass178.9985354 g/mol
    Monoisotopic Mass178.9985354 g/mol
    Topological Polar Surface Area76 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity201
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1
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