2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 263389
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: c1(c(=O)[nH]c(cc1)c1ccncc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccncc1
• InChI: InChI=1S/C11H7N3O/c12-7-9-1-2-10(14-11(9)15)8-3-5-13-6-4-8/h1-6H,(H,14,15)
• InChIKey: DQBRKKGTJNHOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-6-(pyridin-4-yl)-1H-pyridine-3-carbonitrile
• Synonyms: 2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00833385
• PubChem SID: 164319299
• PubChem CID: 2747087

CALCULATED PROPERTIES

• Acid pKa: 7.0401354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23773831
• LogD (pH = 7.4): -0.5124401
• Log P: -0.17400141
• Molar Refractivity: 56.6251 cm^3
• Polarizability: 20.389736 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%