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

• ChemBase ID: 291322
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: CCCc1nc(c2cccc(Br)c2)no1
• Canonical SMILES: CCCc1onc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C11H11BrN2O/c1-2-4-10-13-11(14-15-10)8-5-3-6-9(12)7-8/h3,5-7H,2,4H2,1H3
• InChIKey: FAGBPEJHNSCHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187385-57-4
• MDL Number: MFCD12913950
• PubChem SID: 180676853
• PubChem CID: 46739331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.197934
• LogD (pH = 7.4): 4.197934
• Log P: 4.197934
• Molar Refractivity: 73.3766 cm^3
• Polarizability: 23.939054 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%