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

C2HN3O4 — CID 69085872

IUPAC3-nitro-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1cno[n+]1[O-]
InChIInChI=1S/C2HN3O4/c6-4(7)2-1-3-9-5(2)8/h1H
InChIKeyPGUWJFLYIHSJAF-UHFFFAOYSA-N
MW131.05 g/mol
LogP-0.78
Rot. Bonds1

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

3-nitro-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 69085872) has the molecular formula C2HN3O4 and a molecular weight of 131.05 g/mol. Its IUPAC name is 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-nitro-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID69085872
Molecular FormulaC2HN3O4
Molecular Weight131.05 g/mol
Exact Mass131.00
IUPAC Name3-nitro-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1cno[n+]1[O-]
InChIInChI=1S/C2HN3O4/c6-4(7)2-1-3-9-5(2)8/h1H
InChIKeyPGUWJFLYIHSJAF-UHFFFAOYSA-N
XLogP-0.78
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.05
LogP ≤ 5-0.78
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 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium (CID 69085872) is 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium is O=[N+]([O-])c1cno[n+]1[O-].
What is the InChIKey of 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is PGUWJFLYIHSJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN3O4/c6-4(7)2-1-3-9-5(2)8/h1H.
What are the key properties of 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
3-nitro-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 131.05 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 69085872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).