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

• ChemBase ID: 221921
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: c1(c(=O)[nH]c(cc1)c1cnccc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C11H7N3O/c12-6-8-3-4-10(14-11(8)15)9-2-1-5-13-7-9/h1-5,7H,(H,14,15)
• InChIKey: ZLDBKVWPDQMGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277831
• PubChem CID: 2747086

CALCULATED PROPERTIES

• Acid pKa: 6.994519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14664842
• LogD (pH = 7.4): -0.5315683
• Log P: -0.09104736
• Molar Refractivity: 56.6251 cm^3
• Polarizability: 20.39131 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds