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

• ChemBase ID: 43790
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: c1cccnc1c1[nH]c(=O)c(cc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccccn1
• InChI: InChI=1S/C11H7N3O/c12-7-8-4-5-10(14-11(8)15)9-3-1-2-6-13-9/h1-6H,(H,14,15)
• InChIKey: SYIROVGISVODAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-6-(pyridin-2-yl)-1H-pyridine-3-carbonitrile
• Synonyms: 2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile; 2-Oxo-6-(2-pyridinyl)-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 56304-74-6
• MDL Number: MFCD00833383
• PubChem SID: 162048553
• PubChem CID: 2747085

CALCULATED PROPERTIES

• Acid pKa: 6.740904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2583905
• LogD (pH = 7.4): -0.26991117
• Log P: 0.29480296
• Molar Refractivity: 56.2531 cm^3
• Polarizability: 20.393917 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247 °C; 245-247°C
• Hydrophobicity(logP): 0.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%