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    CAS 2199-51-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2199-51-1, 2,4-dimethyl-1h-pyrrole-3-carboxylic acid ethyl ester, Ethyl 2,4-dimethylpyrrole-3-carboxylate, 1h-pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester, 2,4-dimethylpyrrole-3-carboxylic acid ethyl ester, Mfcd01365811
    Molecular Formula
    C9H13NO2
    Molecular Weight
    167.20  g/mol
    InChI Key
    QWSFDUPEOPMXCV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
    2.1.2 InChI
    InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
    2.1.3 InChI Key
    QWSFDUPEOPMXCV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(NC=C1C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2199-51-1

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

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

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

    5. 2,4-dimethylpyrrole-3-carboxylic Acid Ethyl Ester

    6. Mfcd01365811

    7. Nsc13425

    8. Mls000516371

    9. 2,4-dimethyl-1h-pyrrole-3-carboxylic Acid Ethylester

    10. Schembl1316433

    11. Chembl1999809

    12. Dtxsid80176414

    13. 2,4-dimethyl-3-carbethoxypyrrole

    14. Hms2653h13

    15. 2,4-dimethyl-3-carbethoxy-pyrrole

    16. Act01687

    17. Bcp27291

    18. Zinc1729613

    19. Nsc 13425

    20. Nsc-13425

    21. Akos001063868

    22. Ac-1930

    23. Cs-w005791

    24. Fs-2249

    25. Pb24722

    26. Sb21669

    27. Wt81731

    28. Ncgc00246080-01

    29. Smr000342505

    30. Sy034114

    31. Db-011937

    32. A4721

    33. Am20090210

    34. E1075

    35. Ethyl2,4-dimethyl-1h-pyrrole-3-carboxylate

    36. Ft-0649097

    37. En300-17441

    38. 199d511

    39. W-201903

    40. Z56933875

    41. F9995-0105

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 167.20 g/mol
    Molecular Formula C9H13NO2
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass167.094628657 g/mol
    Monoisotopic Mass167.094628657 g/mol
    Topological Polar Surface Area42.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity170
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1