[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C15H10F3N3O6 — CID 3997482

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H10F3N3O6/c16-15(17,18)11-6-10(21(25)26)3-4-12(11)19-13(22)8-27-14(23)9-2-1-5-20(24)7-9/h1-7H,8H2,(H,19,22)
InChIKeyNWRUCBWENOPMBF-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.04
Rot. Bonds5

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 3997482) has the molecular formula C15H10F3N3O6 and a molecular weight of 385.25 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID3997482
Molecular FormulaC15H10F3N3O6
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H10F3N3O6/c16-15(17,18)11-6-10(21(25)26)3-4-12(11)19-13(22)8-27-14(23)9-2-1-5-20(24)7-9/h1-7H,8H2,(H,19,22)
InChIKeyNWRUCBWENOPMBF-UHFFFAOYSA-N
XLogP2.04
TPSA125.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 3997482) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is NWRUCBWENOPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O6/c16-15(17,18)11-6-10(21(25)26)3-4-12(11)19-13(22)8-27-14(23)9-2-1-5-20(24)7-9/h1-7H,8H2,(H,19,22).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 385.25 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 3997482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).