4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium

C11H11NO2 — CID 3236994

IUPAC4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium
SMILESCc1oc(-c2ccccc2)[n+]([O-])c1C
InChIInChI=1S/C11H11NO2/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyZNRCOIQVOGYWLY-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.20
Rot. Bonds1

About 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium

4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium (PubChem CID 3236994) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium
PubChem CID3236994
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium
SMILESCc1oc(-c2ccccc2)[n+]([O-])c1C
InChIInChI=1S/C11H11NO2/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyZNRCOIQVOGYWLY-UHFFFAOYSA-N
XLogP2.20
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-3-oxido-2-phenyl-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 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium?
The IUPAC name of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium (CID 3236994) is 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium.
What is the SMILES notation for 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium?
The canonical SMILES for 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium is Cc1oc(-c2ccccc2)[n+]([O-])c1C.
What is the InChIKey of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium?
The InChIKey is ZNRCOIQVOGYWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium?
4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium has a molecular weight of 189.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium is sourced from PubChem (CID 3236994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).