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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: (z)-4-bromo-3-oxo-2-methoxyiminobutyric acid, (2z)-4-bromo-2-methoxyimino-3-oxobutanoic acid, 79232-66-9, 75689-09-7
    Molecular Formula
    C5H6BrNO4
    Molecular Weight
    224.01  g/mol
    InChI Key
    AMTTUPGTZVAKBF-DAXSKMNVSA-N
    CAS 79232-66-9
    1 2D Structure

    CAS 79232-66-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2Z)-4-bromo-2-methoxyimino-3-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C5H6BrNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)/b7-4-
    2.1.3 InChI Key
    AMTTUPGTZVAKBF-DAXSKMNVSA-N
    2.1.4 Canonical SMILES
    CON=C(C(=O)CBr)C(=O)O
    2.1.5 Isomeric SMILES
    CO/N=C(/C(=O)CBr)\C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (z)-4-bromo-3-oxo-2-methoxyiminobutyric Acid

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

    3. 79232-66-9

    4. 75689-09-7

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 224.01 g/mol
    Molecular Formula C5H6BrNO4
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass222.94802 g/mol
    Monoisotopic Mass222.94802 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 Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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