3-ethyl-1,3-oxazol-3-ium

C5H8NO+ — CID 20553558

IUPAC3-ethyl-1,3-oxazol-3-ium
SMILESCC[n+]1ccoc1
InChIInChI=1S/C5H8NO/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3/q+1
InChIKeyOKTPHJDYPJYNCI-UHFFFAOYSA-N
MW98.12 g/mol
LogP0.59
Rot. Bonds1

About 3-ethyl-1,3-oxazol-3-ium

3-ethyl-1,3-oxazol-3-ium (PubChem CID 20553558) has the molecular formula C5H8NO+ and a molecular weight of 98.12 g/mol. Its IUPAC name is 3-ethyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3-ethyl-1,3-oxazol-3-ium
PubChem CID20553558
Molecular FormulaC5H8NO+
Molecular Weight98.12 g/mol
Exact Mass98.06
IUPAC Name3-ethyl-1,3-oxazol-3-ium
SMILESCC[n+]1ccoc1
InChIInChI=1S/C5H8NO/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3/q+1
InChIKeyOKTPHJDYPJYNCI-UHFFFAOYSA-N
XLogP0.59
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.12
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,3-oxazol-3-ium?
The IUPAC name of 3-ethyl-1,3-oxazol-3-ium (CID 20553558) is 3-ethyl-1,3-oxazol-3-ium.
What is the SMILES notation for 3-ethyl-1,3-oxazol-3-ium?
The canonical SMILES for 3-ethyl-1,3-oxazol-3-ium is CC[n+]1ccoc1.
What is the InChIKey of 3-ethyl-1,3-oxazol-3-ium?
The InChIKey is OKTPHJDYPJYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3/q+1.
What are the key properties of 3-ethyl-1,3-oxazol-3-ium?
3-ethyl-1,3-oxazol-3-ium has a molecular weight of 98.12 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3-oxazol-3-ium is sourced from PubChem (CID 20553558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).