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    2199-59-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2199-59-9, 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic acid ethyl ester, 2,4-dimethyl-3-ethoxycarbonyl-5-formylpyrrole, Ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylate, 1h-pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester, Mfcd00030352
    Molecular Formula
    C10H13NO3
    Molecular Weight
    195.21  g/mol
    InChI Key
    GDISALBEIGGPER-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
    2.1.2 InChI
    InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
    2.1.3 InChI Key
    GDISALBEIGGPER-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(NC(=C1C)C=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2199-59-9

    2. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic Acid Ethyl Ester

    3. 2,4-dimethyl-3-ethoxycarbonyl-5-formylpyrrole

    4. Ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylate

    5. 1h-pyrrole-3-carboxylic Acid, 5-formyl-2,4-dimethyl-, Ethyl Ester

    6. Mfcd00030352

    7. 5-formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid Ethyl Ester

    8. Ethyl 2,4-dimethyl-5-formylpyrrole-3-carboxylate

    9. Nsc13426

    10. Ethyl 3,5-dimethyl-2-formylpyrrole-4-carboxylate

    11. Ethyl5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylate

    12. Schembl1627475

    13. Dtxsid60176417

    14. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylicacidethylester

    15. Act01683

    16. Bcp04682

    17. Zinc1729614

    18. Bbl101193

    19. Nsc 13426

    20. Nsc-13426

    21. Stl554989

    22. Akos001132948

    23. Ab01501

    24. Ac-4254

    25. Cs-w002153

    26. Ps-6285

    27. Wt81730

    28. Ncgc00335024-01

    29. Sy020518

    30. Db-012270

    31. Am20090212

    32. E1051

    33. Ft-0634119

    34. En300-13240

    35. A13183

    36. Ab01327007-02

    37. 199f599

    38. Ethyl 5-formyl-2,4-dimethyl-3-pyrrolecarboxylate

    39. 2,4-dimethyl-3-carbethoxy Pyrrole-5-carboxaldehyde

    40. J-521137

    41. 4-ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxaldehyde

    42. 5-formyl-2,4-dimethyl-pyrrole-3-carboxylic Acid Ethyl Ester

    43. 2,4-dimethyl-5-formyl-1h-pyrrole-3-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 195.21 g/mol
    Molecular Formula C10H13NO3
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass195.08954328 g/mol
    Monoisotopic Mass195.08954328 g/mol
    Topological Polar Surface Area59.2 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity229
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1