[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C14H10FN3O6 — CID 2444874

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O6/c15-11-2-1-10(7-12(11)18(22)23)16-13(19)8-24-14(20)9-3-5-17(21)6-4-9/h1-7H,8H2,(H,16,19)
InChIKeyHJEGTTHZYYZBAZ-UHFFFAOYSA-N
MW335.25 g/mol
LogP1.16
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2444874) has the molecular formula C14H10FN3O6 and a molecular weight of 335.25 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2444874
Molecular FormulaC14H10FN3O6
Molecular Weight335.25 g/mol
Exact Mass335.06
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O6/c15-11-2-1-10(7-12(11)18(22)23)16-13(19)8-24-14(20)9-3-5-17(21)6-4-9/h1-7H,8H2,(H,16,19)
InChIKeyHJEGTTHZYYZBAZ-UHFFFAOYSA-N
XLogP1.16
TPSA125.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 51.16
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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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2444874) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is HJEGTTHZYYZBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O6/c15-11-2-1-10(7-12(11)18(22)23)16-13(19)8-24-14(20)9-3-5-17(21)6-4-9/h1-7H,8H2,(H,16,19).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 335.25 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).