3-methyl-2,5-diphenyl-1,3-oxazol-3-ium

C16H14NO+ — CID 2313868

IUPAC3-methyl-2,5-diphenyl-1,3-oxazol-3-ium
SMILESC[n+]1cc(-c2ccccc2)oc1-c1ccccc1
InChIInChI=1S/C16H14NO/c1-17-12-15(13-8-4-2-5-9-13)18-16(17)14-10-6-3-7-11-14/h2-12H,1H3/q+1
InChIKeyPYHSOYNJMMGIHW-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.44
Rot. Bonds2

About 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium

3-methyl-2,5-diphenyl-1,3-oxazol-3-ium (PubChem CID 2313868) has the molecular formula C16H14NO+ and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3-methyl-2,5-diphenyl-1,3-oxazol-3-ium
PubChem CID2313868
Molecular FormulaC16H14NO+
Molecular Weight236.29 g/mol
Exact Mass236.11
IUPAC Name3-methyl-2,5-diphenyl-1,3-oxazol-3-ium
SMILESC[n+]1cc(-c2ccccc2)oc1-c1ccccc1
InChIInChI=1S/C16H14NO/c1-17-12-15(13-8-4-2-5-9-13)18-16(17)14-10-6-3-7-11-14/h2-12H,1H3/q+1
InChIKeyPYHSOYNJMMGIHW-UHFFFAOYSA-N
XLogP3.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.44
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-methyl-2,5-diphenyl-1,3-oxazol-3-ium?
The IUPAC name of 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium (CID 2313868) is 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium.
What is the SMILES notation for 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium?
The canonical SMILES for 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium is C[n+]1cc(-c2ccccc2)oc1-c1ccccc1.
What is the InChIKey of 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium?
The InChIKey is PYHSOYNJMMGIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO/c1-17-12-15(13-8-4-2-5-9-13)18-16(17)14-10-6-3-7-11-14/h2-12H,1H3/q+1.
What are the key properties of 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium?
3-methyl-2,5-diphenyl-1,3-oxazol-3-ium has a molecular weight of 236.29 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-diphenyl-1,3-oxazol-3-ium is sourced from PubChem (CID 2313868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).