N-(2-chloropyridin-3-yl)-2-methylpropanamide

• ChemBase ID: 311696
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(Nc1c(nccc1)Cl)C(C)C
• Canonical SMILES: CC(C(=O)Nc1cccnc1Cl)C
• InChI: InChI=1S/C9H11ClN2O/c1-6(2)9(13)12-7-4-3-5-11-8(7)10/h3-6H,1-2H3,(H,12,13)
• InChIKey: FDSJTVAAHWPVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 547705-74-8
• MDL Number: MFCD03397897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0610218
• LogD (pH = 7.4): 2.0610077
• Log P: 2.0610278
• Molar Refractivity: 53.8316 cm^3
• Polarizability: 19.959509 Å^3
• Polar Surface Area: 41.99 Å^2