bicyclo[2.2.1]hept-5-ene-2-carbonitrile

• ChemBase ID: 291753
• Molecular Formular: C8H9N
• Molecular Mass: 119.16376
• Monoisotopic Mass: 119.07349929
• SMILES: N#CC1C2CC(C=C2)C1
• Canonical SMILES: N#CC1CC2CC1C=C2
• InChI: InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
• InChIKey: BMAXQTDMWYDIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• IUPAC Traditional name: 5-norbornene-2-carbonitrile
• Synonyms: Bicyclo[2.2.1]hept-5-ene-2-carbonitrile

Database IDs

• CAS Number: 95-11-4
• PubChem SID: 180677284
• PubChem CID: 7218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2519274
• LogD (pH = 7.4): 1.2519274
• Log P: 1.2519274
• Molar Refractivity: 36.6358 cm^3
• Polarizability: 13.608721 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%