5-benzyl-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 121135
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c(ccc1Cc1ccccc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(n1C)Cc1ccccc1
• InChI: InChI=1S/C13H13NO2/c1-14-11(7-8-12(14)13(15)16)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)
• InChIKey: LWXSZWQPIRUCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-benzyl-1-methylpyrrole-2-carboxylic acid
• Synonyms: 5-benzyl-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• PubChem SID: 162215488
• PubChem CID: 71308060

CALCULATED PROPERTIES

• Acid pKa: 3.422917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64463395
• LogD (pH = 7.4): -0.68673044
• Log P: 2.7102778
• Molar Refractivity: 62.6159 cm^3
• Polarizability: 23.480522 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true