2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole

C12H13BrN2O — CID 55028952

IUPAC2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-6-4-5-7-9(8)13/h4-7H,1-3H3
InChIKeyNNXGDUYVLOSDLW-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.80
Rot. Bonds1

About 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole

2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole (PubChem CID 55028952) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole
PubChem CID55028952
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-6-4-5-7-9(8)13/h4-7H,1-3H3
InChIKeyNNXGDUYVLOSDLW-UHFFFAOYSA-N
XLogP3.80
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole (CID 55028952) is 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole is CC(C)(C)c1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole?
The InChIKey is NNXGDUYVLOSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-6-4-5-7-9(8)13/h4-7H,1-3H3.
What are the key properties of 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole has a molecular weight of 281.15 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 55028952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).