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

• ChemBase ID: 90096
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1c(c2cc(ccc2)Br)oc(n1)CCC
• Canonical SMILES: CCCc1nnc(o1)c1cccc(c1)Br
• InChI: InChI=1S/C11H11BrN2O/c1-2-4-10-13-14-11(15-10)8-5-3-6-9(12)7-8/h3,5-7H,2,4H2,1H3
• InChIKey: MOGZBGQHSPXLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957065-95-1
• MDL Number: MFCD09878393
• PubChem SID: 162076951
• PubChem CID: 26966991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0163774
• LogD (pH = 7.4): 3.0163777
• Log P: 3.0163777
• Molar Refractivity: 73.3766 cm^3
• Polarizability: 23.941048 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant