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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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