N-(5-chloropyridin-2-yl)-3-oxobutanamide

• ChemBase ID: 310674
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: C(=O)(Nc1ncc(Cl)cc1)CC(=O)C
• Canonical SMILES: O=C(Nc1ccc(cn1)Cl)CC(=O)C
• InChI: InChI=1S/C9H9ClN2O2/c1-6(13)4-9(14)12-8-3-2-7(10)5-11-8/h2-3,5H,4H2,1H3,(H,11,12,14)
• InChIKey: UEZASIMGDHJPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloropyridin-2-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(5-chloropyridin-2-yl)-3-oxobutanamide
• Synonyms: N-(5-chloro-2-pyridinyl)-3-oxobutanamide

Database IDs

• CAS Number: 64500-19-2
• MDL Number: MFCD00457344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4136201
• LogD (pH = 7.4): 1.4131098
• Log P: 1.4136399
• Molar Refractivity: 53.7776 cm^3
• Polarizability: 20.028261 Å^3
• Polar Surface Area: 59.06 Å^2