2-cyclopentylacetonitrile

• ChemBase ID: 53594
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: N#CCC1CCCC1
• Canonical SMILES: N#CCC1CCCC1
• InChI: InChI=1S/C7H11N/c8-6-5-7-3-1-2-4-7/h7H,1-5H2
• InChIKey: BKMDIBDWHXWKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylacetonitrile
• IUPAC Traditional name: 2-cyclopentylacetonitrile
• Synonyms: Cyclopentylacetonitrile

Database IDs

• CAS Number: 5732-87-6
• MDL Number: MFCD00058671
• PubChem SID: 162058357
• PubChem CID: 79809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6921382
• LogD (pH = 7.4): 1.6921382
• Log P: 1.6921382
• Molar Refractivity: 32.7993 cm^3
• Polarizability: 12.736512 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false