6-oxo-1,6-dihydropyridine-3-carbonitrile

• ChemBase ID: 40937
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: c1(c[nH]c(=O)cc1)C#N
• Canonical SMILES: N#Cc1ccc(=O)[nH]c1
• InChI: InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
• InChIKey: CCQUUHVUQQFTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-Oxo-1,6-dihydro-3-pyridinecarbonitrile; 6-oxo-1,6-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 94805-52-4
• MDL Number: MFCD06656489; MFCD07698589
• PubChem SID: 162045700
• PubChem CID: 7062197

CALCULATED PROPERTIES

• Acid pKa: 7.5178456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32714188
• LogD (pH = 7.4): -0.533356
• Log P: -0.3234687
• Molar Refractivity: 33.0238 cm^3
• Polarizability: 11.646845 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C; 255 - 257 °C; 255-257°C
• Hydrophobicity(logP): -0.684

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%