1,2-dihydropyridin-2-one

• ChemBase ID: 293549
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: O=c1cccc[nH]1
• Canonical SMILES: O=c1cccc[nH]1
• InChI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
• InChIKey: UBQKCCHYAOITMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydropyridin-2-one
• IUPAC Traditional name: 2(1H)-pyridinone
• Synonyms: Pyridin-2(1H)-one

Database IDs

• CAS Number: 142-08-5
• MDL Number: MFCD00006268
• PubChem SID: 180679080
• PubChem CID: 8871

CALCULATED PROPERTIES

• Acid pKa: 11.3993225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.016861415
• LogD (pH = 7.4): 0.016823366
• Log P: 0.0168619
• Molar Refractivity: 28.0453 cm^3
• Polarizability: 9.938665 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%