2-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase ID: 12631
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1cc2c(cc1NC(=O)CCl)[nH]c(=O)[nH]2
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C9H8ClN3O2/c10-4-8(14)11-5-1-2-6-7(3-5)13-9(15)12-6/h1-3H,4H2,(H,11,14)(H2,12,13,15)
• InChIKey: NABDJTSSZGWKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)acetamide
• Synonyms: 2-Chloro-N-(2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-acetamide; 2-chloro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD00823663
• PubChem SID: 160975938
• PubChem CID: 1113007

CALCULATED PROPERTIES

• Acid pKa: 12.593806
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.9204635
• LogD (pH = 7.4): 0.9204609
• Log P: 0.9204635
• Molar Refractivity: 59.611 cm^3
• Polarizability: 20.58234 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%