3-bromo-5-phenyl-1,2,4-oxadiazole

C8H5BrN2O — CID 5323959

IUPAC3-bromo-5-phenyl-1,2,4-oxadiazole
SMILESBrc1noc(-c2ccccc2)n1
InChIInChI=1S/C8H5BrN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H
InChIKeyWJLDWMUZNIQXET-UHFFFAOYSA-N
MW225.05 g/mol
LogP2.50
Rot. Bonds1

About 3-bromo-5-phenyl-1,2,4-oxadiazole

3-bromo-5-phenyl-1,2,4-oxadiazole (PubChem CID 5323959) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 3-bromo-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-phenyl-1,2,4-oxadiazole
PubChem CID5323959
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name3-bromo-5-phenyl-1,2,4-oxadiazole
SMILESBrc1noc(-c2ccccc2)n1
InChIInChI=1S/C8H5BrN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H
InChIKeyWJLDWMUZNIQXET-UHFFFAOYSA-N
XLogP2.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-phenyl-1,2,4-oxadiazole (CID 5323959) is 3-bromo-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-phenyl-1,2,4-oxadiazole is Brc1noc(-c2ccccc2)n1.
What is the InChIKey of 3-bromo-5-phenyl-1,2,4-oxadiazole?
The InChIKey is WJLDWMUZNIQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-bromo-5-phenyl-1,2,4-oxadiazole?
3-bromo-5-phenyl-1,2,4-oxadiazole has a molecular weight of 225.05 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 5323959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).