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    PharmaCompass

    Chemistry

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    Also known as: 114341-88-7, 3-(2-bromopropionyl)-4,4-dimethyloxazolidin-2-one, 2-oxazolidinone, 3-(2-bromo-1-oxopropyl)-4,4-dimethyl-, Ec 430-820-8, Schembl7109925, 3-(2-bromopropionoyl)-4,4-dimethyl-1,3-oxazolan-2-one
    Molecular Formula
    C8H12BrNO3
    Molecular Weight
    250.09  g/mol
    InChI Key
    MCVHDVANTPAEAA-UHFFFAOYSA-N
    CAS 114341-88-7
    1 2D Structure

    CAS 114341-88-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(2-bromopropanoyl)-4,4-dimethyl-1,3-oxazolidin-2-one
    2.1.2 InChI
    InChI=1S/C8H12BrNO3/c1-5(9)6(11)10-7(12)13-4-8(10,2)3/h5H,4H2,1-3H3
    2.1.3 InChI Key
    MCVHDVANTPAEAA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)N1C(=O)OCC1(C)C)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 114341-88-7

    2. 3-(2-bromopropionyl)-4,4-dimethyloxazolidin-2-one

    3. 2-oxazolidinone, 3-(2-bromo-1-oxopropyl)-4,4-dimethyl-

    4. Ec 430-820-8

    5. Schembl7109925

    6. 3-(2-bromopropionoyl)-4,4-dimethyl-1,3-oxazolan-2-one

    7. Dtxsid70431867

    8. Db-203617

    9. Ns00021534

    10. F16770

    11. 3-(2'-bromopropionyl)-4,4-dimethyloxazolidin-2-one

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 250.09 g/mol
    Molecular Formula C8H12BrNO3
    XLogP31.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area46.6
    Heavy Atom Count13
    Formal Charge0
    Complexity252
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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