bicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase ID: 126146
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: N#CC1CC2CCC1C2
• Canonical SMILES: N#CC1CC2CC1CC2
• InChI: InChI=1S/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
• InChIKey: GAHKEUUHTHVKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC Traditional name: norbornane-2-carbonitrile
• Synonyms: 2-Norbornanecarbonitrile; Bicyclo(2.2.1)heptane-2-carbonitrile

Database IDs

• CAS Number: 2234-26-6
• PubChem SID: 162220487
• PubChem CID: 102231
• Chemspider ID: 92361
• Wikipedia Title: Bicyclo(2.2.1)heptane-2-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.613849
• LogD (pH = 7.4): 1.613849
• Log P: 1.613849
• Molar Refractivity: 35.5192 cm^3
• Polarizability: 13.848088 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C (10 mmHg)
• Boiling Point: 73 - 75°C (10 mmHg)