3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol

C10H10NO2+ — CID 135052199

IUPAC3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol
SMILESC[n+]1coc(O)c1-c1ccccc1
InChIInChI=1S/C10H9NO2/c1-11-7-13-10(12)9(11)8-5-3-2-4-6-8/h2-7H,1H3/p+1
InChIKeyXKSOJAJRWAJZRD-UHFFFAOYSA-O
MW176.19 g/mol
LogP1.48
Rot. Bonds1

About 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol

3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol (PubChem CID 135052199) has the molecular formula C10H10NO2+ and a molecular weight of 176.19 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol.

Molecular Properties

Compound Name3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol
PubChem CID135052199
Molecular FormulaC10H10NO2+
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol
SMILESC[n+]1coc(O)c1-c1ccccc1
InChIInChI=1S/C10H9NO2/c1-11-7-13-10(12)9(11)8-5-3-2-4-6-8/h2-7H,1H3/p+1
InChIKeyXKSOJAJRWAJZRD-UHFFFAOYSA-O
XLogP1.48
TPSA37.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4-phenyl-1,3-oxazol-3-ium-5-ol?
The IUPAC name of 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol (CID 135052199) is 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol.
What is the SMILES notation for 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol?
The canonical SMILES for 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol is C[n+]1coc(O)c1-c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol?
The InChIKey is XKSOJAJRWAJZRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9NO2/c1-11-7-13-10(12)9(11)8-5-3-2-4-6-8/h2-7H,1H3/p+1.
What are the key properties of 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol?
3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol has a molecular weight of 176.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol is sourced from PubChem (CID 135052199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).