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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 107650-20-4, Benzoic acid, 5-bromo-2-methyl-3-nitro-, Mfcd07357316, 5-bromo-2-methyl-3-nitrobenzoicacid, 5-bromo-2-methyl-3-nitro-benzoic acid, Schembl2591086
    Molecular Formula
    C8H6BrNO4
    Molecular Weight
    260.04  g/mol
    InChI Key
    DXUUJILVHXQDCV-UHFFFAOYSA-N
    CAS 107650-20-4
    1 2D Structure

    CAS 107650-20-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-bromo-2-methyl-3-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
    2.1.3 InChI Key
    DXUUJILVHXQDCV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 107650-20-4

    2. Benzoic Acid, 5-bromo-2-methyl-3-nitro-

    3. Mfcd07357316

    4. 5-bromo-2-methyl-3-nitrobenzoicacid

    5. 5-bromo-2-methyl-3-nitro-benzoic Acid

    6. Schembl2591086

    7. Dtxsid10548948

    8. Cs-m2396

    9. Cl8125

    10. Zinc14982940

    11. Akos004120998

    12. Akos015996112

    13. Ac-7359

    14. Ds-1165

    15. Sb40580

    16. 5-bromo-2-methyl-3-nitro Benzoic Acid

    17. Am802901

    18. Sy005907

    19. Db-014378

    20. Ft-0689789

    21. J-516967

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 260.04 g/mol
    Molecular Formula C8H6BrNO4
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass258.94802 g/mol
    Monoisotopic Mass258.94802 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity252
    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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