1-(pyridin-2-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 29859
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1cnc(cc1)C1(C#N)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)c1ccccn1
• InChI: InChI=1S/C12H14N2/c13-10-12(7-3-1-4-8-12)11-6-2-5-9-14-11/h2,5-6,9H,1,3-4,7-8H2
• InChIKey: JJBRLQGIVCSMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(pyridin-2-yl)cyclohexane-1-carbonitrile
• Synonyms: 1-(Pyridin-2-yl)cyclohexanecarbonitrile; Cyclohexanecarbonitrile, 1-(2-pyridinyl)-

Database IDs

• CAS Number: 204067-32-3
• MDL Number: MFCD11052314
• PubChem SID: 160993166
• PubChem CID: 21255288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7938268
• LogD (pH = 7.4): 2.8059447
• Log P: 2.8061016
• Molar Refractivity: 54.8923 cm^3
• Polarizability: 21.434546 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%