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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
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