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

• ChemBase ID: 50758
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C9H10N2O/c1-6(2)8-4-3-7(5-10)9(12)11-8/h3-4,6H,1-2H3,(H,11,12)
• InChIKey: XQEKXIYVPKTHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-isopropyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-Isopropyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 5782-69-4
• MDL Number: MFCD14581657
• PubChem SID: 162055521
• PubChem CID: 10583113

CALCULATED PROPERTIES

• Acid pKa: 7.6299415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9154475
• LogD (pH = 7.4): 0.7454153
• Log P: 0.91828847
• Molar Refractivity: 47.9136 cm^3
• Polarizability: 17.149618 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%