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

C3HBrN2O2 — CID 84655807

IUPAC3-bromo-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(Br)no1
InChIInChI=1S/C3HBrN2O2/c4-3-5-2(1-7)8-6-3/h1H
InChIKeySIRPUAFZEGZEGD-UHFFFAOYSA-N
MW176.96 g/mol
LogP0.64
Rot. Bonds1

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

3-bromo-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 84655807) has the molecular formula C3HBrN2O2 and a molecular weight of 176.96 g/mol. Its IUPAC name is 3-bromo-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID84655807
Molecular FormulaC3HBrN2O2
Molecular Weight176.96 g/mol
Exact Mass175.92
IUPAC Name3-bromo-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(Br)no1
InChIInChI=1S/C3HBrN2O2/c4-3-5-2(1-7)8-6-3/h1H
InChIKeySIRPUAFZEGZEGD-UHFFFAOYSA-N
XLogP0.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.96
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-bromo-1,2,4-oxadiazole-5-carbaldehyde 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 3-bromo-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-bromo-1,2,4-oxadiazole-5-carbaldehyde (CID 84655807) is 3-bromo-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-bromo-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-bromo-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(Br)no1.
What is the InChIKey of 3-bromo-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is SIRPUAFZEGZEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrN2O2/c4-3-5-2(1-7)8-6-3/h1H.
What are the key properties of 3-bromo-1,2,4-oxadiazole-5-carbaldehyde?
3-bromo-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 176.96 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 84655807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).