4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile

C10H5N3O2 — CID 55263181

IUPAC4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2noc(C=O)n2)cc1
InChIInChI=1S/C10H5N3O2/c11-5-7-1-3-8(4-2-7)10-12-9(6-14)15-13-10/h1-4,6H
InChIKeyNWZIOSNHVLWXPL-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.42
Rot. Bonds2

About 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile

4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile (PubChem CID 55263181) has the molecular formula C10H5N3O2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile
PubChem CID55263181
Molecular FormulaC10H5N3O2
Molecular Weight199.17 g/mol
Exact Mass199.04
IUPAC Name4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2noc(C=O)n2)cc1
InChIInChI=1S/C10H5N3O2/c11-5-7-1-3-8(4-2-7)10-12-9(6-14)15-13-10/h1-4,6H
InChIKeyNWZIOSNHVLWXPL-UHFFFAOYSA-N
XLogP1.42
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile 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 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile?
The IUPAC name of 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile (CID 55263181) is 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile.
What is the SMILES notation for 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile?
The canonical SMILES for 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile is N#Cc1ccc(-c2noc(C=O)n2)cc1.
What is the InChIKey of 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile?
The InChIKey is NWZIOSNHVLWXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O2/c11-5-7-1-3-8(4-2-7)10-12-9(6-14)15-13-10/h1-4,6H.
What are the key properties of 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile?
4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile has a molecular weight of 199.17 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile is sourced from PubChem (CID 55263181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).