3-cyclopropylpropanenitrile

• ChemBase ID: 244371
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: N#CCCC1CC1
• Canonical SMILES: N#CCCC1CC1
• InChI: InChI=1S/C6H9N/c7-5-1-2-6-3-4-6/h6H,1-4H2
• InChIKey: INDZKZONOLGFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylpropanenitrile
• IUPAC Traditional name: 3-cyclopropylpropanenitrile
• Synonyms: 3-cyclopropylpropanenitrile

Database IDs

• MDL Number: MFCD20484045
• PubChem SID: 164300281
• PubChem CID: 12768628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2475696
• LogD (pH = 7.4): 1.2475696
• Log P: 1.2475696
• Molar Refractivity: 28.1983 cm^3
• Polarizability: 10.893077 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%