2-(cyclopentylmethoxy)benzonitrile

• ChemBase ID: 237129
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N#Cc1c(OCC2CCCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1OCC1CCCC1
• InChI: InChI=1S/C13H15NO/c14-9-12-7-3-4-8-13(12)15-10-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,10H2
• InChIKey: YEKGMQXZUWVUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethoxy)benzonitrile
• IUPAC Traditional name: 2-(cyclopentylmethoxy)benzonitrile
• Synonyms: 2-(cyclopentylmethoxy)benzonitrile

Database IDs

• MDL Number: MFCD14694456
• PubChem SID: 164293039
• PubChem CID: 60772197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3413854
• LogD (pH = 7.4): 3.3413854
• Log P: 3.3413854
• Molar Refractivity: 59.3868 cm^3
• Polarizability: 23.162636 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.91

Product Information

• Purity: 95%