2-[(1E)-cyclopentylidene]acetonitrile

• ChemBase ID: 277093
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: N#CC=C1CCCC1
• Canonical SMILES: N#CC=C1CCCC1
• InChI: InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h5H,1-4H2
• InChIKey: DNAYRSBMBDMJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-cyclopentylidene]acetonitrile
• IUPAC Traditional name: 2-[(1E)-cyclopentylidene]acetonitrile
• Synonyms: 2-cyclopentylideneacetonitrile

Database IDs

• MDL Number: MFCD09866324
• PubChem SID: 164333003
• PubChem CID: 79810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8129705
• LogD (pH = 7.4): 1.8129705
• Log P: 1.8129705
• Molar Refractivity: 33.626 cm^3
• Polarizability: 12.498306 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%