2-(azepan-1-yl)-2-cyclopentylacetonitrile

• ChemBase ID: 33631
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: N1(C(C#N)C2CCCC2)CCCCCC1
• Canonical SMILES: N#CC(C1CCCC1)N1CCCCCC1
• InChI: InChI=1S/C13H22N2/c14-11-13(12-7-3-4-8-12)15-9-5-1-2-6-10-15/h12-13H,1-10H2
• InChIKey: MDVRVFBOHNBGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-cyclopentylacetonitrile
• IUPAC Traditional name: 2-(azepan-1-yl)-2-cyclopentylacetonitrile
• Synonyms: Azepan-1-yl(cyclopentyl)acetonitrile

Database IDs

• CAS Number: 1119449-72-7
• MDL Number: MFCD12026893
• PubChem SID: 160996938
• PubChem CID: 25219320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1080528
• LogD (pH = 7.4): 2.6505709
• Log P: 2.9027073
• Molar Refractivity: 62.6843 cm^3
• Polarizability: 24.593882 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false