[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C15H12F2N2O5 — CID 2398748

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H12F2N2O5/c16-15(17)24-12-6-2-1-5-11(12)18-13(20)9-23-14(21)10-4-3-7-19(22)8-10/h1-8,15H,9H2,(H,18,20)
InChIKeyWLXPVJQLXICYFN-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.72
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2398748) has the molecular formula C15H12F2N2O5 and a molecular weight of 338.27 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2398748
Molecular FormulaC15H12F2N2O5
Molecular Weight338.27 g/mol
Exact Mass338.07
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H12F2N2O5/c16-15(17)24-12-6-2-1-5-11(12)18-13(20)9-23-14(21)10-4-3-7-19(22)8-10/h1-8,15H,9H2,(H,18,20)
InChIKeyWLXPVJQLXICYFN-UHFFFAOYSA-N
XLogP1.72
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
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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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2622444
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2373487
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 2510947
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821391
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4010843
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758358
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 29463714
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950713

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2398748) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is WLXPVJQLXICYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O5/c16-15(17)24-12-6-2-1-5-11(12)18-13(20)9-23-14(21)10-4-3-7-19(22)8-10/h1-8,15H,9H2,(H,18,20).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 338.27 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2398748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).