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

• ChemBase ID: 263388
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c1(c(=O)[nH]c(c2sccc2)cc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1cccs1
• InChI: InChI=1S/C10H6N2OS/c11-6-7-3-4-8(12-10(7)13)9-2-1-5-14-9/h1-5H,(H,12,13)
• InChIKey: JTXFPILITXFNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00981119
• PubChem SID: 164319298
• PubChem CID: 825326

CALCULATED PROPERTIES

• Acid pKa: 6.8541923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.022892
• LogD (pH = 7.4): 0.5312979
• Log P: 1.0395064
• Molar Refractivity: 55.6719 cm^3
• Polarizability: 19.966255 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%