ethyl 4-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 180469
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: [nH]1c(cc(c1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h4-5,9H,3H2,1-2H3
• InChIKey: RWFKYBVNHRKZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1H-pyrrole-2-carboxylate
• Synonyms: 4-Methyl-2-pyrrolecarboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 40611-85-6
• PubChem SID: 164236379
• PubChem CID: 643361

CALCULATED PROPERTIES

• Acid pKa: 13.63053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8468374
• LogD (pH = 7.4): 1.8468372
• Log P: 1.8468374
• Molar Refractivity: 42.5094 cm^3
• Polarizability: 16.076185 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true