3-oxo-2-azabicyclo[2.2.2]octane-1-carboxamide

• ChemBase ID: 245827
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: N1C2(C(=O)N)CCC(C1=O)CC2
• Canonical SMILES: O=C1NC2(CCC1CC2)C(=O)N
• InChI: InChI=1S/C8H12N2O2/c9-7(12)8-3-1-5(2-4-8)6(11)10-8/h5H,1-4H2,(H2,9,12)(H,10,11)
• InChIKey: ZJFZROAUBAUZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-azabicyclo[2.2.2]octane-1-carboxamide
• IUPAC Traditional name: 3-oxo-2-azabicyclo[2.2.2]octane-1-carboxamide
• Synonyms: 3-oxo-2-azabicyclo[2.2.2]octane-1-carboxamide

Database IDs

• MDL Number: MFCD20705021
• PubChem SID: 164301737
• PubChem CID: 71757809

CALCULATED PROPERTIES

• Acid pKa: 11.211706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.66206455
• LogD (pH = 7.4): -0.662123
• Log P: -0.66206366
• Molar Refractivity: 41.9196 cm^3
• Polarizability: 16.48656 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.081

Product Information

• Purity: 95%