CAS 4391-99-5

1 2D Structure

2D Structure

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 Formula	C₁₀H₁₃NO₃
Molecular Weight	195.21 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	195.08954328 g/mol
Monoisotopic Mass	195.08954328 g/mol
Topological Polar Surface Area	59.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Technical details about CAS 4391-99-5, learn more about the structure, uses, toxicity, action, side effects and more