2-cyclopentanecarbonylaniline

• ChemBase ID: 278081
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(C(=O)C2CCCC2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)C1CCCC1
• InChI: InChI=1S/C12H15NO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6,13H2
• InChIKey: CIBMIYFKYMRDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentanecarbonylaniline
• IUPAC Traditional name: 2-cyclopentanecarbonylaniline
• Synonyms: 2-cyclopentanecarbonylaniline

Database IDs

• MDL Number: MFCD19982496
• PubChem SID: 164333991
• PubChem CID: 13625102

CALCULATED PROPERTIES

• Acid pKa: 18.284126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0203807
• LogD (pH = 7.4): 3.0208943
• Log P: 3.020901
• Molar Refractivity: 57.7624 cm^3
• Polarizability: 21.846071 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%