3-oxidooxadiazol-3-ium

C2H2N2O2 — CID 18184774

IUPAC3-oxidooxadiazol-3-ium
SMILES[O-][n+]1ccon1
InChIInChI=1S/C2H2N2O2/c5-4-1-2-6-3-4/h1-2H
InChIKeyNNXDUQQBLISXFS-UHFFFAOYSA-N
MW86.05 g/mol
LogP-0.69
Rot. Bonds

About 3-oxidooxadiazol-3-ium

3-oxidooxadiazol-3-ium (PubChem CID 18184774) has the molecular formula C2H2N2O2 and a molecular weight of 86.05 g/mol. Its IUPAC name is 3-oxidooxadiazol-3-ium.

Molecular Properties

Compound Name3-oxidooxadiazol-3-ium
PubChem CID18184774
Molecular FormulaC2H2N2O2
Molecular Weight86.05 g/mol
Exact Mass86.01
IUPAC Name3-oxidooxadiazol-3-ium
SMILES[O-][n+]1ccon1
InChIInChI=1S/C2H2N2O2/c5-4-1-2-6-3-4/h1-2H
InChIKeyNNXDUQQBLISXFS-UHFFFAOYSA-N
XLogP-0.69
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.05
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-oxidooxadiazol-3-ium?
The IUPAC name of 3-oxidooxadiazol-3-ium (CID 18184774) is 3-oxidooxadiazol-3-ium.
What is the SMILES notation for 3-oxidooxadiazol-3-ium?
The canonical SMILES for 3-oxidooxadiazol-3-ium is [O-][n+]1ccon1.
What is the InChIKey of 3-oxidooxadiazol-3-ium?
The InChIKey is NNXDUQQBLISXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N2O2/c5-4-1-2-6-3-4/h1-2H.
What are the key properties of 3-oxidooxadiazol-3-ium?
3-oxidooxadiazol-3-ium has a molecular weight of 86.05 g/mol, XLogP of -0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxidooxadiazol-3-ium is sourced from PubChem (CID 18184774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).