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    Chemistry

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    Also known as: Nsc115511, Nsc-115511
    Molecular Formula
    C12H4FeO-8
    Molecular Weight
    220.00  g/mol
    InChI Key
    ZXYXIDQJWRIVHI-UHFFFAOYSA-N
    CAS 1271-55-2
    1 2D Structure

    CAS 1271-55-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron(2+)
    2.1.2 InChI
    InChI=1S/C7H3O.C5H.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h1H3;1H;/q2*-5;+2
    2.1.3 InChI Key
    ZXYXIDQJWRIVHI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)[C-]1[C-]=[C-][C-]=[C-]1.[CH-]1[C-]=[C-][C-]=[C-]1.[Fe+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Nsc115511

    2. Nsc-115511

    2.3 Create Date
    2008-02-29
    3 Chemical and Physical Properties
    Molecular Weight 220.00 g/mol
    Molecular Formula C12H4FeO-8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count1
    Exact Mass219.961150 g/mol
    Monoisotopic Mass219.961150 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count14
    Formal Charge-8
    Complexity263
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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