5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole

C14H8ClN3O3 — CID 891545

IUPAC5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C14H8ClN3O3/c15-10-6-7-11(12(8-10)18(19)20)14-16-13(17-21-14)9-4-2-1-3-5-9/h1-8H
InChIKeyVERLWQQKPGBIIH-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.97
Rot. Bonds3

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

5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole (PubChem CID 891545) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
PubChem CID891545
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C14H8ClN3O3/c15-10-6-7-11(12(8-10)18(19)20)14-16-13(17-21-14)9-4-2-1-3-5-9/h1-8H
InChIKeyVERLWQQKPGBIIH-UHFFFAOYSA-N
XLogP3.97
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole (CID 891545) is 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole?
The InChIKey is VERLWQQKPGBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-10-6-7-11(12(8-10)18(19)20)14-16-13(17-21-14)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole?
5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole has a molecular weight of 301.69 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 891545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).