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    Magnesium mono-p-nitrobenzyl malonate

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 83972-01-4, Magnesium 4-nitrobenzyl malonate, 75321-09-4, Malonic acid mono-4-nitrobenzyl ester magnesium salt, Magnesium 3-((4-nitrobenzyl)oxy)-3-oxopropanoate, Magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate
    Molecular Formula
    C20H16MgN2O12
    Molecular Weight
    500.7  g/mol
    InChI Key
    WAFDWKYNSTVECG-UHFFFAOYSA-L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate
    2.1.2 InChI
    InChI=1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2
    2.1.3 InChI Key
    WAFDWKYNSTVECG-UHFFFAOYSA-L
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].[Mg+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 83972-01-4

    2. Magnesium 4-nitrobenzyl Malonate

    3. 75321-09-4

    4. Malonic Acid Mono-4-nitrobenzyl Ester Magnesium Salt

    5. Magnesium 3-((4-nitrobenzyl)oxy)-3-oxopropanoate

    6. Magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate

    7. Magnesium P-nitrobenzyl Malonate

    8. Magnesium 3-(4-nitrobenzyloxy)-3-oxopropanoate

    9. Mfcd00060141

    10. Einecs 281-602-2

    11. Alpha-boswellicacid

    12. Bis(p-nitrobenzyl Hydrogen Malonato)magnesium

    13. Schembl1919596

    14. Dtxsid601004245

    15. Akos015839493

    16. Akos015964396

    17. Ac-1654

    18. As-14796

    19. Cs-0456113

    20. Ft-0641560

    21. Ft-0659825

    22. M0938

    23. D91407

    24. Malonic Acid 4-nitrobenzyl Ester Magnesium Salt

    25. Malonic Acid P-nitrobenzyl Ester Magnesium Salt

    26. A840695

    27. A848072

    28. Bis[malonic Acid 1-(p-nitrobenzyl)]magnesium Salt

    29. W-104127

    30. Magnesium 3-[(4-nitrophenyl)methoxy]-3-oxopropanoate

    31. Magnesium Bis{3-[(4-nitrophenyl)methoxy]-3-oxopropanoate}

    32. Magnesium 3-[(4-nitrophenyl)methoxy]-3-oxidanylidene-propanoate

    33. 105995-50-4

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 500.7 g/mol
    Molecular Formula C20H16MgN2O12
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count8
    Exact Mass500.0553656 g/mol
    Monoisotopic Mass500.0553656 g/mol
    Topological Polar Surface Area225 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity297
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3