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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 4391-99-5, Chembl298963, 5-formyl-3,4-dimethyl-pyrrole-2-carboxylic acid ethyl ester, Dtxsid001217745, Zinc3132843, Bdbm50486981
    Molecular Formula
    C10H13NO3
    Molecular Weight
    195.21  g/mol
    InChI Key
    JOTQAIVFNWNMHR-UHFFFAOYSA-N
    CAS 4391-99-5
    1 2D Structure

    CAS 4391-99-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
    2.1.2 InChI
    InChI=1S/C10H13NO3/c1-4-14-10(13)9-7(3)6(2)8(5-12)11-9/h5,11H,4H2,1-3H3
    2.1.3 InChI Key
    JOTQAIVFNWNMHR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(C(=C(N1)C=O)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4391-99-5

    2. Chembl298963

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

    4. Dtxsid001217745

    5. Zinc3132843

    6. Bdbm50486981

    7. Mfcd00230939

    8. Akos022505745

    9. Ethyl 3,4-dimethyl-5-formyl-(1h)-pyrrole-2-carboxylate

    10. Ethyl 5-formyl-3,4-dimethyl-1h-pyrrole-2-carboxylate #

    11. 1h-pyrrole-2-carboxylic Acid, 5-formyl-3,4-dimethyl-, Ethyl Ester

    12. 3,4-dimethyl-5-formyl-1h-pyrrole-2-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 195.21 g/mol
    Molecular Formula C10H13NO3
    XLogP31.8
    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

    BUILDING BLOCK

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