1-azabicyclo[2.2.2]octane-3-carbonitrile

• ChemBase ID: 242267
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: C1(C#N)CN2CCC1CC2
• Canonical SMILES: N#CC1CN2CCC1CC2
• InChI: InChI=1S/C8H12N2/c9-5-8-6-10-3-1-7(8)2-4-10/h7-8H,1-4,6H2
• InChIKey: ICSMHHPNBLZOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane-3-carbonitrile
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octane-3-carbonitrile
• Synonyms: 1-azabicyclo[2.2.2]octane-3-carbonitrile

Database IDs

• MDL Number: MFCD09966044
• PubChem SID: 164298177
• PubChem CID: 142865

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -1.2647778
• LogD (pH = 7.4): 0.13089998
• Log P: 0.29062265
• Molar Refractivity: 40.0123 cm^3
• Polarizability: 15.374498 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.126

Product Information

• Purity: 95%