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

• ChemBase ID: 51759
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: c1(c(=O)[nH]c(c2occc2)cc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccco1
• InChI: InChI=1S/C10H6N2O2/c11-6-7-3-4-8(12-10(7)13)9-2-1-5-14-9/h1-5H,(H,12,13)
• InChIKey: PQKKNEIVRPZRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(furan-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-(2-furyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile; 6-(furan-2-yl)-2-oxo-1,2-dihydropyridine-3-carbonitrile; 6-(2-Furyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 56304-75-7
• MDL Number: MFCD01765416
• PubChem SID: 162056522
• PubChem CID: 2747088

CALCULATED PROPERTIES

• Acid pKa: 6.6485047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16057067
• LogD (pH = 7.4): -0.4197094
• Log P: 0.1868717
• Molar Refractivity: 51.1729 cm^3
• Polarizability: 18.187323 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C
• Partition Coefficient: 0.349
• Hydrophobicity(logP): 0.8

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%