4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium

C13H9N3O2 — CID 102106723

IUPAC4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium
SMILES[O-][n+]1c(-c2ccccc2)noc1-c1ccccn1
InChIInChI=1S/C13H9N3O2/c17-16-12(10-6-2-1-3-7-10)15-18-13(16)11-8-4-5-9-14-11/h1-9H
InChIKeyAWGPMDSNIYCFSC-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.04
Rot. Bonds2

About 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium

4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium (PubChem CID 102106723) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium
PubChem CID102106723
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium
SMILES[O-][n+]1c(-c2ccccc2)noc1-c1ccccn1
InChIInChI=1S/C13H9N3O2/c17-16-12(10-6-2-1-3-7-10)15-18-13(16)11-8-4-5-9-14-11/h1-9H
InChIKeyAWGPMDSNIYCFSC-UHFFFAOYSA-N
XLogP2.04
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;2-phenylpyridine
CID 158673997
2-(10-phenylanthracen-9-yl)pyridine
CID 88943773
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
5-(4-phenylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 838877
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-(4-methyl-2-phenylphenyl)pyridine
CID 20606677

Frequently Asked Questions

What is the IUPAC name of 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium?
The IUPAC name of 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium (CID 102106723) is 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium is [O-][n+]1c(-c2ccccc2)noc1-c1ccccn1.
What is the InChIKey of 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium?
The InChIKey is AWGPMDSNIYCFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-16-12(10-6-2-1-3-7-10)15-18-13(16)11-8-4-5-9-14-11/h1-9H.
What are the key properties of 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium?
4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium has a molecular weight of 239.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-3-phenyl-5-pyridin-2-yl-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 102106723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).