3-methylcyclopentane-1-carbonitrile

• ChemBase ID: 282704
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: N#CC1CC(CC1)C
• Canonical SMILES: N#CC1CCC(C1)C
• InChI: InChI=1S/C7H11N/c1-6-2-3-7(4-6)5-8/h6-7H,2-4H2,1H3
• InChIKey: KJGOFSOLQOWBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentane-1-carbonitrile
• IUPAC Traditional name: 3-methylcyclopentane-1-carbonitrile
• Synonyms: 3-methylcyclopentane-1-carbonitrile

Database IDs

• MDL Number: MFCD20318277
• PubChem SID: 180668235
• PubChem CID: 13695806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7905558
• LogD (pH = 7.4): 1.7905558
• Log P: 1.7905558
• Molar Refractivity: 32.7728 cm^3
• Polarizability: 12.736512 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%