4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one

C16H12N4O4+2 — CID 92764099

IUPAC4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1-c1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C16H11N4O4/c21-15-13(19(17-23-15)11-7-3-1-4-8-11)14-16(22)24-18-20(14)12-9-5-2-6-10-12/h1-10,17H/q+1/p+1
InChIKeyMKNSFYZSCNRPMK-UHFFFAOYSA-O
MW324.30 g/mol
LogP0.47
Rot. Bonds3

About 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one

4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 92764099) has the molecular formula C16H12N4O4+2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID92764099
Molecular FormulaC16H12N4O4+2
Molecular Weight324.30 g/mol
Exact Mass324.08
IUPAC Name4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1-c1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C16H11N4O4/c21-15-13(19(17-23-15)11-7-3-1-4-8-11)14-16(22)24-18-20(14)12-9-5-2-6-10-12/h1-10,17H/q+1/p+1
InChIKeyMKNSFYZSCNRPMK-UHFFFAOYSA-O
XLogP0.47
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 92764099) is 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one is O=c1o[nH][n+](-c2ccccc2)c1-c1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is MKNSFYZSCNRPMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11N4O4/c21-15-13(19(17-23-15)11-7-3-1-4-8-11)14-16(22)24-18-20(14)12-9-5-2-6-10-12/h1-10,17H/q+1/p+1.
What are the key properties of 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 324.30 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 92764099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).