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

• ChemBase ID: 42413
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: c1(cc[nH]c(=O)c1C#N)c1ccco1
• Canonical SMILES: N#Cc1c(=O)[nH]ccc1c1ccco1
• InChI: InChI=1S/C10H6N2O2/c11-6-8-7(3-4-12-10(8)13)9-2-1-5-14-9/h1-5H,(H,12,13)
• InChIKey: XKEDKUUNIFBRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001296
• PubChem SID: 162047176
• PubChem CID: 2764406

CALCULATED PROPERTIES

• Acid pKa: 7.4695454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40076303
• LogD (pH = 7.4): 0.17748983
• Log P: 0.40486574
• Molar Refractivity: 49.8668 cm^3
• Polarizability: 18.18675 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315 °C; 313-315°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%