2-(azepan-1-yl)benzonitrile

• ChemBase ID: 74086
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N#Cc1c(cccc1)N1CCCCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCCCCC1
• InChI: InChI=1S/C13H16N2/c14-11-12-7-3-4-8-13(12)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2
• InChIKey: QNRADTVJBORONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)benzonitrile
• IUPAC Traditional name: 2-(azepan-1-yl)benzonitrile
• Synonyms: 2-(1-Homopiperidino)benzonitrile

Database IDs

• MDL Number: MFCD01313393
• PubChem SID: 162039005
• PubChem CID: 2736517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2312155
• LogD (pH = 7.4): 3.2323067
• Log P: 3.2323205
• Molar Refractivity: 62.9512 cm^3
• Polarizability: 23.636057 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142°C/1mm

Safety Information

• Storage Warning: Irritant