2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one

• ChemBase ID: 86869
• Molecular Formular: C12H8BrCl2NO2
• Molecular Mass: 349.00742
• Monoisotopic Mass: 346.91154586
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H8BrCl2NO2/c1-6-10(9(17)5-13)12(16-18-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3
• InChIKey: AYIUSXHCQDHPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
• Synonyms: 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD01313852
• PubChem SID: 162073985
• PubChem CID: 3251399

CALCULATED PROPERTIES

• Acid pKa: 13.813528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.059004
• LogD (pH = 7.4): 4.059004
• Log P: 4.0590043
• Molar Refractivity: 75.163 cm^3
• Polarizability: 29.373283 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true