2-chloro-N-(quinolin-3-yl)acetamide

• ChemBase ID: 57987
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c2c(cc(NC(=O)CCl)c1)cccc2
• Canonical SMILES: ClCC(=O)Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H9ClN2O/c12-6-11(15)14-9-5-8-3-1-2-4-10(8)13-7-9/h1-5,7H,6H2,(H,14,15)
• InChIKey: GDGMXFPYPJHPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(quinolin-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(quinolin-3-yl)acetamide
• Synonyms: 2-Chloro-N-quinolin-3-ylacetamide

Database IDs

• MDL Number: MFCD07184157
• PubChem SID: 162062750
• PubChem CID: 15598987

CALCULATED PROPERTIES

• Acid pKa: 12.306422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9004498
• LogD (pH = 7.4): 1.9058797
• Log P: 1.9059546
• Molar Refractivity: 59.5955 cm^3
• Polarizability: 23.63524 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false