1-ethenyl-5-(4-ethylphenyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 14116
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(n(c(cc1)C(=O)O)C=C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1ccc(n1C=C)C(=O)O
• InChI: InChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)
• InChIKey: JCKJXCLFXLNOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-5-(4-ethylphenyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid
• Synonyms: 5-(4-Ethyl-phenyl)-1-vinyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD01217350
• PubChem SID: 160977423
• PubChem CID: 773801

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9706562
• LogD (pH = 7.4): 0.5347251
• Log P: 3.884281
• Molar Refractivity: 71.1953 cm^3
• Polarizability: 28.45749 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5810587
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false