1-(2-methylphenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799060
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: C1(CC1)(C#N)c1c(cccc1)C
• Canonical SMILES: N#CC1(CC1)c1ccccc1C
• InChI: InChI=1S/C11H11N/c1-9-4-2-3-5-10(9)11(8-12)6-7-11/h2-5H,6-7H2,1H3
• InChIKey: ZBRVAKYASUGIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(2-methylphenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-o-tolylcyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-51-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.817639
• LogD (pH = 7.4): 2.817639
• Log P: 2.817639
• Molar Refractivity: 48.6594 cm^3
• Polarizability: 18.586426 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%