(2R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile

• ChemBase ID: 282959
• Molecular Formular: C8H9N
• Molecular Mass: 119.16376
• Monoisotopic Mass: 119.07349929
• SMILES: N#C[C@H]1C2C=CC(C2)C1
• Canonical SMILES: N#C[C@@H]1CC2CC1C=C2
• InChI: InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6?,7?,8-/m0/s1
• InChIKey: BMAXQTDMWYDIJX-RRQHEKLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• IUPAC Traditional name: (2R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• Synonyms: (2R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile

Database IDs

• MDL Number: MFCD20501941
• PubChem SID: 180668490
• PubChem CID: 240305

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

Physical Property

• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%