1-ethenyl-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 14101
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(n(c(cc1CC)C(=O)O)C=C)c1ccccc1
• Canonical SMILES: CCc1cc(n(c1c1ccccc1)C=C)C(=O)O
• InChI: InChI=1S/C15H15NO2/c1-3-11-10-13(15(17)18)16(4-2)14(11)12-8-6-5-7-9-12/h4-10H,2-3H2,1H3,(H,17,18)
• InChIKey: FLAXOPKZWSUVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-ethenyl-4-ethyl-5-phenylpyrrole-2-carboxylic acid
• Synonyms: 4-Ethyl-5-phenyl-1-vinyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD01217349
• PubChem SID: 160977408
• PubChem CID: 655461

CALCULATED PROPERTIES

• Acid pKa: 3.5777035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9674214
• LogD (pH = 7.4): 0.5335902
• Log P: 3.884281
• Molar Refractivity: 71.1953 cm^3
• Polarizability: 28.456015 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false