3-(2-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole

• ChemBase ID: 90148
• Molecular Formular: C14H7BrCl2N2O
• Molecular Mass: 370.02818
• Monoisotopic Mass: 367.91188021
• SMILES: Brc1c(cccc1)c1noc(n1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1onc(n1)c1ccccc1Br
• InChI: InChI=1S/C14H7BrCl2N2O/c15-11-4-2-1-3-9(11)13-18-14(20-19-13)10-6-5-8(16)7-12(10)17/h1-7H
• InChIKey: MSJONQGCEQKHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
• Synonyms: 3-(2-Bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole

Database IDs

• PubChem SID: 162104724
• PubChem CID: 26967042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.100441
• LogD (pH = 7.4): 6.100441
• Log P: 6.100441
• Molar Refractivity: 104.4192 cm^3
• Polarizability: 32.580345 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant