2-azabicyclo[2.2.1]hept-5-ene

• ChemBase ID: 310373
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: N1C2C=CC(C1)C2
• Canonical SMILES: N1CC2CC1C=C2
• InChI: InChI=1S/C6H9N/c1-2-6-3-5(1)4-7-6/h1-2,5-7H,3-4H2
• InChIKey: KPFWYFYRULFDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.1]hept-5-ene
• IUPAC Traditional name: 2-azabicyclo[2.2.1]hept-5-ene
• Synonyms: 2-azabicyclo[2.2.1]hept-5-ene

Database IDs

• CAS Number: 6671-85-8
• MDL Number: MFCD05864541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8282862
• LogD (pH = 7.4): -2.3556798
• Log P: 0.4026805
• Molar Refractivity: 30.2082 cm^3
• Polarizability: 11.62445 Å^3
• Polar Surface Area: 12.03 Å^2