[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C14H11FN2O4 — CID 7834059

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)cc1
InChIInChI=1S/C14H11FN2O4/c15-11-1-3-12(4-2-11)16-13(18)9-21-14(19)10-5-7-17(20)8-6-10/h1-8H,9H2,(H,16,18)
InChIKeyHPYJZOFGGDHGHY-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.25
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834059) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834059
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)cc1
InChIInChI=1S/C14H11FN2O4/c15-11-1-3-12(4-2-11)16-13(18)9-21-14(19)10-5-7-17(20)8-6-10/h1-8H,9H2,(H,16,18)
InChIKeyHPYJZOFGGDHGHY-UHFFFAOYSA-N
XLogP1.25
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833853
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791703
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803140
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7834059) is [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is HPYJZOFGGDHGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-11-1-3-12(4-2-11)16-13(18)9-21-14(19)10-5-7-17(20)8-6-10/h1-8H,9H2,(H,16,18).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 290.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).