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

• ChemBase ID: 42411
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c1(c(cc[nH]c1=O)c1sccc1)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]ccc1c1cccs1
• InChI: InChI=1S/C10H6N2OS/c11-6-8-7(3-4-12-10(8)13)9-2-1-5-14-9/h1-5H,(H,12,13)
• InChIKey: XCPYVKHGOXOHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-4-(thiophen-2-yl)-1H-pyridine-3-carbonitrile
• Synonyms: 2-Oxo-4-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD03001295
• PubChem SID: 162047174
• PubChem CID: 2764405

CALCULATED PROPERTIES

• Acid pKa: 7.4789658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2534853
• LogD (pH = 7.4): 1.033607
• Log P: 1.2575005
• Molar Refractivity: 54.3658 cm^3
• Polarizability: 19.966621 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293 °C; 291-293°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%