1-(1H-pyrrol-1-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 124833
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: n1(C2(C(=O)O)CCCCC2)cccc1
• Canonical SMILES: OC(=O)C1(CCCCC1)n1cccc1
• InChI: InChI=1S/C11H15NO2/c13-10(14)11(6-2-1-3-7-11)12-8-4-5-9-12/h4-5,8-9H,1-3,6-7H2,(H,13,14)
• InChIKey: GDMGFICEXWCOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrol-1-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(pyrrol-1-yl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(1H-pyrrol-1-yl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162219186
• PubChem CID: 44122330

CALCULATED PROPERTIES

• Acid pKa: 4.439971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6873833
• LogD (pH = 7.4): -0.0746646
• Log P: 2.782207
• Molar Refractivity: 52.8521 cm^3
• Polarizability: 20.711136 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true