5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole

C19H13N3O3 — CID 118730615

IUPAC5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILES[O-][n+]1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1
InChIInChI=1S/C19H13N3O3/c23-22-12-10-15(11-13-22)19-20-18(21-25-19)14-6-8-17(9-7-14)24-16-4-2-1-3-5-16/h1-13H
InChIKeyZEUXUFNWDJJCQG-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.83
Rot. Bonds4

About 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole

5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (PubChem CID 118730615) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
PubChem CID118730615
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILES[O-][n+]1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1
InChIInChI=1S/C19H13N3O3/c23-22-12-10-15(11-13-22)19-20-18(21-25-19)14-6-8-17(9-7-14)24-16-4-2-1-3-5-16/h1-13H
InChIKeyZEUXUFNWDJJCQG-UHFFFAOYSA-N
XLogP3.83
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (CID 118730615) is 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is [O-][n+]1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1.
What is the InChIKey of 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ZEUXUFNWDJJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-22-12-10-15(11-13-22)19-20-18(21-25-19)14-6-8-17(9-7-14)24-16-4-2-1-3-5-16/h1-13H.
What are the key properties of 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 331.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxidopyridin-1-ium-4-yl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118730615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).