N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-chloroacetamide

• ChemBase ID: 82312
• Molecular Formular: C6H6BrClN2O2
• Molecular Mass: 253.48104
• Monoisotopic Mass: 251.93011712
• SMILES: n1c(c(c(o1)NC(=O)CCl)Br)C
• Canonical SMILES: Cc1noc(c1Br)NC(=O)CCl
• InChI: InChI=1S/C6H6BrClN2O2/c1-3-5(7)6(12-10-3)9-4(11)2-8/h2H2,1H3,(H,9,11)
• InChIKey: HCTNKQJULAZSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-chloroacetamide
• Synonyms: N1-(4-bromo-3-methylisoxazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00178150
• PubChem SID: 162069431
• PubChem CID: 2778362

CALCULATED PROPERTIES

• Acid pKa: 8.743235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1020223
• LogD (pH = 7.4): 1.08397
• Log P: 1.1022592
• Molar Refractivity: 48.5838 cm^3
• Polarizability: 18.088398 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true