1-azabicyclo[2.2.2]octane-4-carbonitrile

• ChemBase ID: 88062
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: N12CC[C@](CC1)(CC2)C#N
• Canonical SMILES: N#C[C@]12CCN(CC1)CC2
• InChI: InChI=1S/C8H12N2/c9-7-8-1-4-10(5-2-8)6-3-8/h1-6H2
• InChIKey: CEMKLAOKVLRABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane-4-carbonitrile
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octane-4-carbonitrile
• Synonyms: 4-Cyanoquinuclidine 97%

Database IDs

• MDL Number: MFCD00276610
• PubChem SID: 162075102
• PubChem CID: 141292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2533395
• LogD (pH = 7.4): -0.4793393
• Log P: 0.4037104
• Molar Refractivity: 40.1187 cm^3
• Polarizability: 15.374498 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant