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

• ChemBase ID: 82210
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: N#CC1(C2C=CC(C1)C2)Cl
• Canonical SMILES: ClC1(CC2CC1C=C2)C#N
• InChI: InChI=1S/C8H8ClN/c9-8(5-10)4-6-1-2-7(8)3-6/h1-2,6-7H,3-4H2
• InChIKey: UCYKNDOOVFKJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobicyclo[2.2.1]hept-5-ene-2-carbonitrile
• IUPAC Traditional name: 2-chlorobicyclo[2.2.1]hept-5-ene-2-carbonitrile
• Synonyms: 2-Chlorobicyclo[2.2.1]hept-5-ene-2-carbonitrile

Database IDs

• MDL Number: MFCD08692494
• PubChem SID: 162069329
• PubChem CID: 243233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7811403
• LogD (pH = 7.4): 1.7811403
• Log P: 1.7811403
• Molar Refractivity: 41.1638 cm^3
• Polarizability: 15.446547 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant