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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 4185-55-1, Mfcd00971807, Nitrobromnaphtalin, 1-brom-2-nitronaphthalin, Schembl9489459, Dtxsid10409227
    Molecular Formula
    C10H6BrNO2
    Molecular Weight
    252.06  g/mol
    InChI Key
    LEHBLKHJWCNXKQ-UHFFFAOYSA-N
    CAS 4185-55-1
    1 2D Structure

    CAS 4185-55-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-bromo-2-nitronaphthalene
    2.1.2 InChI
    InChI=1S/C10H6BrNO2/c11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-6H
    2.1.3 InChI Key
    LEHBLKHJWCNXKQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C=CC(=C2Br)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4185-55-1

    2. Mfcd00971807

    3. Nitrobromnaphtalin

    4. 1-brom-2-nitronaphthalin

    5. Schembl9489459

    6. Dtxsid10409227

    7. Zinc5518379

    8. Akos028114910

    9. Cs-12586

    10. Sy096837

    11. Cs-0161711

    12. A854276

    2.3 Create Date
    2005-09-26
    3 Chemical and Physical Properties
    Molecular Weight 252.06 g/mol
    Molecular Formula C10H6BrNO2
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass250.95819 g/mol
    Monoisotopic Mass250.95819 g/mol
    Topological Polar Surface Area45.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity229
    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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