2-chloro-N-(4-methylpyridin-2-yl)acetamide

• ChemBase ID: 80953
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: N(c1cc(ccn1)C)C(=O)CCl
• Canonical SMILES: Cc1cc(NC(=O)CCl)ncc1
• InChI: InChI=1S/C8H9ClN2O/c1-6-2-3-10-7(4-6)11-8(12)5-9/h2-4H,5H2,1H3,(H,10,11,12)
• InChIKey: DFOXLZBORMTYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methylpyridin-2-yl)acetamide
• Synonyms: 2-chloro-N-(4-methylpyridin-2-yl)acetamide

Database IDs

• MDL Number: MFCD00297058
• PubChem SID: 162068072
• PubChem CID: 2776797

CALCULATED PROPERTIES

• Acid pKa: 11.827832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5603886
• LogD (pH = 7.4): 1.6374044
• Log P: 1.6385065
• Molar Refractivity: 48.872 cm^3
• Polarizability: 17.938549 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true