ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate

C11H9F3N2O4 — CID 10913260

IUPACethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc2onc(C)c2[n+]1[O-]
InChIInChI=1S/C11H9F3N2O4/c1-3-19-10(17)9-6(11(12,13)14)4-7-8(16(9)18)5(2)15-20-7/h4H,3H2,1-2H3
InChIKeyVJIGBZKKHGNHEW-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.97
Rot. Bonds2

About ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate

ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate (PubChem CID 10913260) has the molecular formula C11H9F3N2O4 and a molecular weight of 290.20 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate
PubChem CID10913260
Molecular FormulaC11H9F3N2O4
Molecular Weight290.20 g/mol
Exact Mass290.05
IUPAC Nameethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc2onc(C)c2[n+]1[O-]
InChIInChI=1S/C11H9F3N2O4/c1-3-19-10(17)9-6(11(12,13)14)4-7-8(16(9)18)5(2)15-20-7/h4H,3H2,1-2H3
InChIKeyVJIGBZKKHGNHEW-UHFFFAOYSA-N
XLogP1.97
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate (CID 10913260) is ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)cc2onc(C)c2[n+]1[O-].
What is the InChIKey of ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate?
The InChIKey is VJIGBZKKHGNHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4/c1-3-19-10(17)9-6(11(12,13)14)4-7-8(16(9)18)5(2)15-20-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate?
ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate has a molecular weight of 290.20 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxido-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-carboxylate is sourced from PubChem (CID 10913260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).