4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

C8H5N3O4 — CID 560674

IUPAC4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C8H5N3O4/c12-10(13)8-7(11(14)15-9-8)6-4-2-1-3-5-6/h1-5H
InChIKeyXIEWBGZOLGSTEO-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.88
Rot. Bonds2

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

4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 560674) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID560674
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C8H5N3O4/c12-10(13)8-7(11(14)15-9-8)6-4-2-1-3-5-6/h1-5H
InChIKeyXIEWBGZOLGSTEO-UHFFFAOYSA-N
XLogP0.88
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 560674) is 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is O=[N+]([O-])c1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is XIEWBGZOLGSTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-10(13)8-7(11(14)15-9-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 207.15 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 560674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).