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    BUILDING BLOCK

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    Chemistry

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    Also known as: 657410-79-2, 1-methyl-4-(6-nitro-pyridin-3-yl)-piperazine, Piperazine, 1-methyl-4-(6-nitro-3-pyridinyl)-, 1-methyl-4-(6-nitro-3-pyridyl)piperazine, Schembl521907, Schembl13139587
    Molecular Formula
    C10H14N4O2
    Molecular Weight
    222.24  g/mol
    InChI Key
    YVQVMPXTKXNMIV-UHFFFAOYSA-N
    CAS 657410-79-2
    1 2D Structure

    CAS 657410-79-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-methyl-4-(6-nitropyridin-3-yl)piperazine
    2.1.2 InChI
    InChI=1S/C10H14N4O2/c1-12-4-6-13(7-5-12)9-2-3-10(11-8-9)14(15)16/h2-3,8H,4-7H2,1H3
    2.1.3 InChI Key
    YVQVMPXTKXNMIV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 657410-79-2

    2. 1-methyl-4-(6-nitro-pyridin-3-yl)-piperazine

    3. Piperazine, 1-methyl-4-(6-nitro-3-pyridinyl)-

    4. 1-methyl-4-(6-nitro-3-pyridyl)piperazine

    5. Schembl521907

    6. Schembl13139587

    7. Dtxsid50680199

    8. Cs-m3135

    9. Mfcd11520856

    10. Zinc36108812

    11. Akos016013159

    12. Am804201

    13. Ds-10842

    14. Db-073657

    15. Ft-0701479

    16. Methyl-4-(6-nitro-pyridin-3-yl)-piperazine

    17. J-504942

    18. Ethanone, 1-[2-methyl-5-(4-methylphenyl)-3-furanyl]-

    2.3 Create Date
    2011-05-20
    3 Chemical and Physical Properties
    Molecular Weight 222.24 g/mol
    Molecular Formula C10H14N4O2
    XLogP30.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area65.2
    Heavy Atom Count16
    Formal Charge0
    Complexity248
    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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