1-(prop-2-yn-1-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 271690
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N#CC1(CC#C)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)CC#C
• InChI: InChI=1S/C10H13N/c1-2-6-10(9-11)7-4-3-5-8-10/h1H,3-8H2
• InChIKey: HUDOBXSRRQTDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)cyclohexane-1-carbonitrile
• Synonyms: 1-(prop-2-yn-1-yl)cyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD09030938
• PubChem SID: 164327600
• PubChem CID: 11263572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5861022
• LogD (pH = 7.4): 2.5861022
• Log P: 2.5861022
• Molar Refractivity: 44.9898 cm^3
• Polarizability: 17.168045 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%