3-(cyclopentyloxy)-4-methoxybenzonitrile

• ChemBase ID: 82940
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N#Cc1cc(c(cc1)OC)OC1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)C#N
• InChI: InChI=1S/C13H15NO2/c1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3
• InChIKey: KHBXUQZYMCKLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentyloxy)-4-methoxybenzonitrile
• IUPAC Traditional name: 3-(cyclopentyloxy)-4-methoxybenzonitrile
• Synonyms: 3-(Cyclopentyloxy)-4-methoxybenzonitrile

Database IDs

• CAS Number: 159783-16-1
• MDL Number: MFCD00275566
• PubChem SID: 162070059
• PubChem CID: 2779335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8687015
• LogD (pH = 7.4): 2.8687015
• Log P: 2.8687015
• Molar Refractivity: 61.1192 cm^3
• Polarizability: 23.829844 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%