5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

C14H7Cl2N3O3 — CID 702920

IUPAC5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C14H7Cl2N3O3/c15-9-3-6-11(12(16)7-9)14-17-13(18-22-14)8-1-4-10(5-2-8)19(20)21/h1-7H
InChIKeyVHCYHVUSJKRVDZ-UHFFFAOYSA-N
MW336.13 g/mol
LogP4.62
Rot. Bonds3

About 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 702920) has the molecular formula C14H7Cl2N3O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID702920
Molecular FormulaC14H7Cl2N3O3
Molecular Weight336.13 g/mol
Exact Mass334.99
IUPAC Name5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C14H7Cl2N3O3/c15-9-3-6-11(12(16)7-9)14-17-13(18-22-14)8-1-4-10(5-2-8)19(20)21/h1-7H
InChIKeyVHCYHVUSJKRVDZ-UHFFFAOYSA-N
XLogP4.62
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-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 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 702920) is 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is VHCYHVUSJKRVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3O3/c15-9-3-6-11(12(16)7-9)14-17-13(18-22-14)8-1-4-10(5-2-8)19(20)21/h1-7H.
What are the key properties of 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 336.13 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 702920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).