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

C9H6N2O2 — CID 12570012

IUPAC3-phenyl-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C9H6N2O2/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7/h1-6H
InChIKeyOILKDGOSWNDPRG-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.55
Rot. Bonds2

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

3-phenyl-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 12570012) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID12570012
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name3-phenyl-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C9H6N2O2/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7/h1-6H
InChIKeyOILKDGOSWNDPRG-UHFFFAOYSA-N
XLogP1.55
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenyl-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-phenyl-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde (CID 12570012) is 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is OILKDGOSWNDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde?
3-phenyl-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 174.16 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 12570012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).