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

C5H10NO+ — CID 18431014

IUPAC3,3-dimethyl-2H-1,3-oxazol-3-ium
SMILESC[N+]1(C)C=COC1
InChIInChI=1S/C5H10NO/c1-6(2)3-4-7-5-6/h3-4H,5H2,1-2H3/q+1
InChIKeyFUSLXQZUAAESJM-UHFFFAOYSA-N
MW100.14 g/mol
LogP0.52
Rot. Bonds

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

3,3-dimethyl-2H-1,3-oxazol-3-ium (PubChem CID 18431014) has the molecular formula C5H10NO+ and a molecular weight of 100.14 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-2H-1,3-oxazol-3-ium
PubChem CID18431014
Molecular FormulaC5H10NO+
Molecular Weight100.14 g/mol
Exact Mass100.08
IUPAC Name3,3-dimethyl-2H-1,3-oxazol-3-ium
SMILESC[N+]1(C)C=COC1
InChIInChI=1S/C5H10NO/c1-6(2)3-4-7-5-6/h3-4H,5H2,1-2H3/q+1
InChIKeyFUSLXQZUAAESJM-UHFFFAOYSA-N
XLogP0.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2H-1,3-oxazol-3-ium 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 3,3-dimethyl-2H-1,3-oxazol-3-ium?
The IUPAC name of 3,3-dimethyl-2H-1,3-oxazol-3-ium (CID 18431014) is 3,3-dimethyl-2H-1,3-oxazol-3-ium.
What is the SMILES notation for 3,3-dimethyl-2H-1,3-oxazol-3-ium?
The canonical SMILES for 3,3-dimethyl-2H-1,3-oxazol-3-ium is C[N+]1(C)C=COC1.
What is the InChIKey of 3,3-dimethyl-2H-1,3-oxazol-3-ium?
The InChIKey is FUSLXQZUAAESJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO/c1-6(2)3-4-7-5-6/h3-4H,5H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-2H-1,3-oxazol-3-ium?
3,3-dimethyl-2H-1,3-oxazol-3-ium has a molecular weight of 100.14 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1,3-oxazol-3-ium is sourced from PubChem (CID 18431014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).