3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

C11H9F3N2O3 — CID 146547602

IUPAC3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCOC(=O)c1c([O-])[n+](CC(F)(F)F)c2ccccn12
InChIInChI=1S/C11H9F3N2O3/c1-19-10(18)8-9(17)16(6-11(12,13)14)7-4-2-3-5-15(7)8/h2-5H,6H2,1H3
InChIKeyPYVZSNVHVFEAAZ-UHFFFAOYSA-N
MW274.20 g/mol
LogP0.65
Rot. Bonds2

About 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 146547602) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID146547602
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCOC(=O)c1c([O-])[n+](CC(F)(F)F)c2ccccn12
InChIInChI=1S/C11H9F3N2O3/c1-19-10(18)8-9(17)16(6-11(12,13)14)7-4-2-3-5-15(7)8/h2-5H,6H2,1H3
InChIKeyPYVZSNVHVFEAAZ-UHFFFAOYSA-N
XLogP0.65
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (CID 146547602) is 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is COC(=O)c1c([O-])[n+](CC(F)(F)F)c2ccccn12.
What is the InChIKey of 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is PYVZSNVHVFEAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-19-10(18)8-9(17)16(6-11(12,13)14)7-4-2-3-5-15(7)8/h2-5H,6H2,1H3.
What are the key properties of 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 274.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 146547602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).