4-oxopiperidine-3-carbonitrile

• ChemBase ID: 68640
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: N1CC(C(=O)CC1)C#N
• Canonical SMILES: C1NCCC(=O)C1C#N
• InChI: InChI=1S/C6H8N2O/c7-3-5-4-8-2-1-6(5)9/h5,8H,1-2,4H2
• InChIKey: OSRLEVNOSVHSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxopiperidine-3-carbonitrile
• IUPAC Traditional name: 4-oxopiperidine-3-carbonitrile
• Synonyms: 3-Cyano-4-piperidone

Database IDs

• CAS Number: 19166-75-7
• MDL Number: MFCD00955834
• PubChem SID: 162034370
• PubChem CID: 3782180

CALCULATED PROPERTIES

• Acid pKa: 10.118379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8374313
• LogD (pH = 7.4): -0.42706156
• Log P: -0.4172874
• Molar Refractivity: 32.4398 cm^3
• Polarizability: 12.5167055 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%