N-(6-bromo-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-chloroacetamide

• ChemBase ID: 243855
• Molecular Formular: C9H7BrClN3O2
• Molecular Mass: 304.52778
• Monoisotopic Mass: 302.94101616
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)CCl)c(c2)Br
• Canonical SMILES: ClCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br
• InChI: InChI=1S/C9H7BrClN3O2/c10-4-1-6-7(14-9(16)13-6)2-5(4)12-8(15)3-11/h1-2H,3H2,(H,12,15)(H2,13,14,16)
• InChIKey: BQSDSPUTOOCJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(6-bromo-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-2-chloroacetamide
• Synonyms: N-(6-bromo-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06372775
• PubChem SID: 164299765
• PubChem CID: 4961737

CALCULATED PROPERTIES

• Acid pKa: 12.14143
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.689216
• LogD (pH = 7.4): 1.6892086
• Log P: 1.6892161
• Molar Refractivity: 67.2338 cm^3
• Polarizability: 23.60645 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%