2-phenylcyclopropane-1-carbonitrile

• ChemBase ID: 108782
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: N#CC1CC1c1ccccc1
• Canonical SMILES: N#CC1CC1c1ccccc1
• InChI: InChI=1S/C10H9N/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,9-10H,6H2
• InChIKey: KUCVFITUDJTMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclopropane-1-carbonitrile
• IUPAC Traditional name: 2-phenylcyclopropane-1-carbonitrile
• Synonyms: trans-1-CYANO-2-PHENYLCYCLOPROPANE

Database IDs

• CAS Number: 5590-14-7
• PubChem SID: 162090464
• PubChem CID: 98078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0352225
• LogD (pH = 7.4): 2.0352225
• Log P: 2.0352225
• Molar Refractivity: 43.6658 cm^3
• Polarizability: 16.822485 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true