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

• ChemBase ID: 50794
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: [nH]1c(c(cc(c1=O)C#N)Cl)C(C)C
• Canonical SMILES: N#Cc1cc(Cl)c([nH]c1=O)C(C)C
• InChI: InChI=1S/C9H9ClN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5H,1-2H3,(H,12,13)
• InChIKey: XBNVGZMURDWNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-6-isopropyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Chloro-6-isopropyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD14560542
• PubChem SID: 162055557
• PubChem CID: 50853287

CALCULATED PROPERTIES

• Acid pKa: 6.267897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3668288
• LogD (pH = 7.4): 0.669697
• Log P: 1.4268849
• Molar Refractivity: 52.6298 cm^3
• Polarizability: 19.02614 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%