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    BUILDING BLOCK

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    Chemistry

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    Also known as: 82551-63-1, 4-nitrobenzyl 2-diazo-3-oxobutanoate, (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate, Butanoic acid, 2-diazo-3-oxo-, (4-nitrophenyl)methyl ester, 4-nitrobenzyl 2-diazo-3-oxo-butanoate, Schembl2940773
    Molecular Formula
    C11H9N3O5
    Molecular Weight
    263.21  g/mol
    InChI Key
    HEKGSEIAAGMGPL-UHFFFAOYSA-N
    CAS 82551-63-1
    1 2D Structure

    CAS 82551-63-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate
    2.1.2 InChI
    InChI=1S/C11H9N3O5/c1-7(15)10(13-12)11(16)19-6-8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3
    2.1.3 InChI Key
    HEKGSEIAAGMGPL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C(=[N+]=[N-])C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 82551-63-1

    2. 4-nitrobenzyl 2-diazo-3-oxobutanoate

    3. (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate

    4. Butanoic Acid, 2-diazo-3-oxo-, (4-nitrophenyl)methyl Ester

    5. 4-nitrobenzyl 2-diazo-3-oxo-butanoate

    6. Schembl2940773

    7. P-nitrobenzyl Alpha-diazoacetoacetate

    8. Mfcd11977231

    9. Zinc38339230

    10. Akos015833332

    11. Ac-5315

    12. As-75473

    13. Db-028983

    14. 2-diazo-acetoacetic Acid P-nitrobenzyl Ester

    15. F16802

    16. A840369

    17. Q-101438

    2.3 Create Date
    2011-12-04
    3 Chemical and Physical Properties
    Molecular Weight 263.21 g/mol
    Molecular Formula C11H9N3O5
    XLogP31.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass263.05422040 g/mol
    Monoisotopic Mass263.05422040 g/mol
    Topological Polar Surface Area91.2 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity428
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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