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    CAS 865759-24-6

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    CAS 865759-24-6
    Also known as: 865759-24-6, 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-4-fluorobenzonitrile, Benzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-4-fluoro-, Schembl305972, Amy36781
    Molecular Formula
    C13H9ClFN3O2
    Molecular Weight
    293.68  g/mol
    InChI Key
    DNCGCZRILRRTMK-UHFFFAOYSA-N
    1 2D Structure

    CAS 865759-24-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
    2.1.2 InChI
    InChI=1S/C13H9ClFN3O2/c1-17-12(19)5-11(14)18(13(17)20)7-9-4-10(15)3-2-8(9)6-16/h2-5H,7H2,1H3
    2.1.3 InChI Key
    DNCGCZRILRRTMK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 865759-24-6

    2. 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

    3. 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-4-fluorobenzonitrile

    4. Benzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-4-fluoro-

    5. Schembl305972

    6. Amy36781

    7. Bcp10860

    8. Cs-m2175

    9. Zinc113532902

    10. Sb59591

    11. Ac-29070

    12. Cs-13614

    13. A850074

    14. 2-(6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-ylmethyl)-4-fluoro-benzonitrile

    15. 2-[[6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidine-1(2h)-yl]methyl]-4-fluorobenzonitrile

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 293.68 g/mol
    Molecular Formula C13H9ClFN3O2
    XLogP31.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass293.0367324 g/mol
    Monoisotopic Mass293.0367324 g/mol
    Topological Polar Surface Area64.4 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity513
    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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