2H-1,3-oxazol-3-ium 3-oxide

C3H4NO2+ — CID 69045691

IUPAC2H-1,3-oxazol-3-ium 3-oxide
SMILESO=[N+]1C=COC1
InChIInChI=1S/C3H4NO2/c5-4-1-2-6-3-4/h1-2H,3H2/q+1
InChIKeyJMNCIFJBUSXKBW-UHFFFAOYSA-N
MW86.07 g/mol
LogP0.22
Rot. Bonds

About 2H-1,3-oxazol-3-ium 3-oxide

2H-1,3-oxazol-3-ium 3-oxide (PubChem CID 69045691) has the molecular formula C3H4NO2+ and a molecular weight of 86.07 g/mol. Its IUPAC name is 2H-1,3-oxazol-3-ium 3-oxide.

Molecular Properties

Compound Name2H-1,3-oxazol-3-ium 3-oxide
PubChem CID69045691
Molecular FormulaC3H4NO2+
Molecular Weight86.07 g/mol
Exact Mass86.02
IUPAC Name2H-1,3-oxazol-3-ium 3-oxide
SMILESO=[N+]1C=COC1
InChIInChI=1S/C3H4NO2/c5-4-1-2-6-3-4/h1-2H,3H2/q+1
InChIKeyJMNCIFJBUSXKBW-UHFFFAOYSA-N
XLogP0.22
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.07
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2H-1,3-oxazol-3-ium 3-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2H-1,3-oxazol-3-ium 3-oxide?
The IUPAC name of 2H-1,3-oxazol-3-ium 3-oxide (CID 69045691) is 2H-1,3-oxazol-3-ium 3-oxide.
What is the SMILES notation for 2H-1,3-oxazol-3-ium 3-oxide?
The canonical SMILES for 2H-1,3-oxazol-3-ium 3-oxide is O=[N+]1C=COC1.
What is the InChIKey of 2H-1,3-oxazol-3-ium 3-oxide?
The InChIKey is JMNCIFJBUSXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4NO2/c5-4-1-2-6-3-4/h1-2H,3H2/q+1.
What are the key properties of 2H-1,3-oxazol-3-ium 3-oxide?
2H-1,3-oxazol-3-ium 3-oxide has a molecular weight of 86.07 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-oxazol-3-ium 3-oxide is sourced from PubChem (CID 69045691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).