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

C11H12ClNO2 — CID 6603524

IUPAC4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride
SMILESCc1oc(-c2ccccc2)[n+]([O-])c1C.Cl
InChIInChI=1S/C11H11NO2.ClH/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10;/h3-7H,1-2H3;1H
InChIKeyCHDSWPUKLBMETA-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.62
Rot. Bonds1

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

4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride (PubChem CID 6603524) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride.

Molecular Properties

Compound Name4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride
PubChem CID6603524
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride
SMILESCc1oc(-c2ccccc2)[n+]([O-])c1C.Cl
InChIInChI=1S/C11H11NO2.ClH/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10;/h3-7H,1-2H3;1H
InChIKeyCHDSWPUKLBMETA-UHFFFAOYSA-N
XLogP2.62
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride?
The IUPAC name of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride (CID 6603524) is 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride.
What is the SMILES notation for 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride?
The canonical SMILES for 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride is Cc1oc(-c2ccccc2)[n+]([O-])c1C.Cl.
What is the InChIKey of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride?
The InChIKey is CHDSWPUKLBMETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.ClH/c1-8-9(2)14-11(12(8)13)10-6-4-3-5-7-10;/h3-7H,1-2H3;1H.
What are the key properties of 4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride?
4,5-dimethyl-3-oxido-2-phenyl-1,3-oxazol-3-ium;hydrochloride has a molecular weight of 225.68 g/mol, XLogP of 2.62, 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;hydrochloride is sourced from PubChem (CID 6603524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).