1-(2-methylpropyl)cyclobutane-1-carbonitrile

• ChemBase ID: 242406
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: N#CC1(CC(C)C)CCC1
• Canonical SMILES: CC(CC1(CCC1)C#N)C
• InChI: InChI=1S/C9H15N/c1-8(2)6-9(7-10)4-3-5-9/h8H,3-6H2,1-2H3
• InChIKey: YWKNHGLDWRFJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(2-methylpropyl)cyclobutane-1-carbonitrile
• Synonyms: 1-(2-methylpropyl)cyclobutane-1-carbonitrile

Database IDs

• MDL Number: MFCD20799991
• PubChem SID: 164298316
• PubChem CID: 65377661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.791139
• LogD (pH = 7.4): 2.791139
• Log P: 2.791139
• Molar Refractivity: 41.8748 cm^3
• Polarizability: 16.425661 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.495

Product Information

• Purity: 95%