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

C16H13N3O5 — CID 749228

IUPAC5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1OC
InChIInChI=1S/C16H13N3O5/c1-22-13-8-5-11(9-14(13)23-2)16-17-15(18-24-16)10-3-6-12(7-4-10)19(20)21/h3-9H,1-2H3
InChIKeyOXFADLKPLPEUSV-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.33
Rot. Bonds5

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

5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 749228) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID749228
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1OC
InChIInChI=1S/C16H13N3O5/c1-22-13-8-5-11(9-14(13)23-2)16-17-15(18-24-16)10-3-6-12(7-4-10)19(20)21/h3-9H,1-2H3
InChIKeyOXFADLKPLPEUSV-UHFFFAOYSA-N
XLogP3.33
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 749228) is 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is OXFADLKPLPEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-22-13-8-5-11(9-14(13)23-2)16-17-15(18-24-16)10-3-6-12(7-4-10)19(20)21/h3-9H,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 327.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 749228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).