5-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 121183
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1([nH]c(cc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1ccc([nH]1)C(=O)O)C
• InChI: InChI=1S/C9H13NO2/c1-6(2)5-7-3-4-8(10-7)9(11)12/h3-4,6,10H,5H2,1-2H3,(H,11,12)
• InChIKey: ZEMWTLYTJPJRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-isobutyl-1H-pyrrole-2-carboxylic acid

Database IDs

• PubChem SID: 162215536
• PubChem CID: 23588370

CALCULATED PROPERTIES

• Acid pKa: 3.6434205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23093224
• LogD (pH = 7.4): -1.2430043
• Log P: 2.0843854
• Molar Refractivity: 46.7738 cm^3
• Polarizability: 17.663162 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true