2-oxido-1,2-oxazol-2-ium

C3H3NO2 — CID 18331446

IUPAC2-oxido-1,2-oxazol-2-ium
SMILES[O-][n+]1ccco1
InChIInChI=1S/C3H3NO2/c5-4-2-1-3-6-4/h1-3H
InChIKeyWZXITZJWSVSEQX-UHFFFAOYSA-N
MW85.06 g/mol
LogP-0.09
Rot. Bonds

About 2-oxido-1,2-oxazol-2-ium

2-oxido-1,2-oxazol-2-ium (PubChem CID 18331446) has the molecular formula C3H3NO2 and a molecular weight of 85.06 g/mol. Its IUPAC name is 2-oxido-1,2-oxazol-2-ium.

Molecular Properties

Compound Name2-oxido-1,2-oxazol-2-ium
PubChem CID18331446
Molecular FormulaC3H3NO2
Molecular Weight85.06 g/mol
Exact Mass85.02
IUPAC Name2-oxido-1,2-oxazol-2-ium
SMILES[O-][n+]1ccco1
InChIInChI=1S/C3H3NO2/c5-4-2-1-3-6-4/h1-3H
InChIKeyWZXITZJWSVSEQX-UHFFFAOYSA-N
XLogP-0.09
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.06
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isoxazole
CID 9254
Isoxazolium iodide
CID 21569482
Isoxazole hydrochloride
CID 22273558
4-Deuteroisoxazole
CID 23278574
Isoxazole water
CID 69327031
Isoxazole propionate
CID 69493953
5-Nitroisoxazole
CID 123859265
1,2-Oxazole;1,1,1-trifluoroethane
CID 159581642
1,3,2,4-Dioxathiazepin
CID 129630879
5-Stannylisoxazole
CID 129701972
4-Stannyl isoxazole
CID 129859636
Chromium,pentacarbonyl(isoxazole-N2)-(OC-6-22)-
CID 522403

Frequently Asked Questions

What is the IUPAC name of 2-oxido-1,2-oxazol-2-ium?
The IUPAC name of 2-oxido-1,2-oxazol-2-ium (CID 18331446) is 2-oxido-1,2-oxazol-2-ium.
What is the SMILES notation for 2-oxido-1,2-oxazol-2-ium?
The canonical SMILES for 2-oxido-1,2-oxazol-2-ium is [O-][n+]1ccco1.
What is the InChIKey of 2-oxido-1,2-oxazol-2-ium?
The InChIKey is WZXITZJWSVSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO2/c5-4-2-1-3-6-4/h1-3H.
What are the key properties of 2-oxido-1,2-oxazol-2-ium?
2-oxido-1,2-oxazol-2-ium has a molecular weight of 85.06 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-1,2-oxazol-2-ium is sourced from PubChem (CID 18331446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).