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    Chemistry

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    Also known as: 610-41-3, Benzenamine, 3,4-dinitro-, Schembl1254184, Dtxsid40209858, Zinc5161708, Mfcd00456811
    Molecular Formula
    C6H5N3O4
    Molecular Weight
    183.12  g/mol
    InChI Key
    IPZPZSUDOPUDPM-UHFFFAOYSA-N
    CAS 610-41-3
    1 2D Structure

    CAS 610-41-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-dinitroaniline
    2.1.2 InChI
    InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
    2.1.3 InChI Key
    IPZPZSUDOPUDPM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1N)[N+](=O)[O-])[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 610-41-3

    2. Benzenamine, 3,4-dinitro-

    3. Schembl1254184

    4. Dtxsid40209858

    5. Zinc5161708

    6. Mfcd00456811

    7. Akos015916305

    8. Akos016007696

    9. Ps-6135

    10. Db-053778

    11. Cs-0204251

    12. Ft-0632543

    13. A22410

    14. Ae-848/34529004

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 183.12 g/mol
    Molecular Formula C6H5N3O4
    XLogP30.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass183.02800565 g/mol
    Monoisotopic Mass183.02800565 g/mol
    Topological Polar Surface Area118 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity221
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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