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    Chemistry

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    Also known as: 3-formyl-2-nitrobenzonitrile, 114344-00-2, Schembl9685477, Hugyruwvknajoh-uhfffaoysa-n, Cl9233, Mfcd28053779
    Molecular Formula
    C8H4N2O3
    Molecular Weight
    176.13  g/mol
    InChI Key
    HUGYRUWVKNAJOH-UHFFFAOYSA-N
    CAS 114344-00-2
    1 2D Structure

    CAS 114344-00-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-formyl-2-nitrobenzonitrile
    2.1.2 InChI
    InChI=1S/C8H4N2O3/c9-4-6-2-1-3-7(5-11)8(6)10(12)13/h1-3,5H
    2.1.3 InChI Key
    HUGYRUWVKNAJOH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)C#N)[N+](=O)[O-])C=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3-formyl-2-nitrobenzonitrile

    2. 114344-00-2

    3. Schembl9685477

    4. Hugyruwvknajoh-uhfffaoysa-n

    5. Cl9233

    6. Mfcd28053779

    7. As-46253

    8. Cs-0451591

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 176.13 g/mol
    Molecular Formula C8H4N2O3
    XLogP30.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area86.7
    Heavy Atom Count13
    Formal Charge0
    Complexity262
    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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