4-(3-oxocyclopentyl)benzonitrile

• ChemBase ID: 810746
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1(ccc(cc1)C1CC(=O)CC1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C1CCC(=O)C1
• InChI: InChI=1S/C12H11NO/c13-8-9-1-3-10(4-2-9)11-5-6-12(14)7-11/h1-4,11H,5-7H2
• InChIKey: DAJJPEJONXVOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-oxocyclopentyl)benzonitrile
• IUPAC Traditional name: 4-(3-oxocyclopentyl)benzonitrile
• Synonyms: 4-(3-OXOCYCLOPENTYL)BENZONITRILE

Database IDs

• CAS Number: 284022-94-2

CALCULATED PROPERTIES

• Acid pKa: 19.964823
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.320545
• LogD (pH = 7.4): 2.320545
• Log P: 2.320545
• Molar Refractivity: 54.0116 cm^3
• Polarizability: 20.707476 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%