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

C15H13ClN2O4 — CID 7803090

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])NCc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O4/c16-12-6-4-11(5-7-12)9-17-14(19)10-22-15(20)13-3-1-2-8-18(13)21/h1-8H,9-10H2,(H,17,19)
InChIKeyNFTKNNOLXBRGJO-UHFFFAOYSA-N
MW320.73 g/mol
LogP1.45
Rot. Bonds5

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803090) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803090
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])NCc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O4/c16-12-6-4-11(5-7-12)9-17-14(19)10-22-15(20)13-3-1-2-8-18(13)21/h1-8H,9-10H2,(H,17,19)
InChIKeyNFTKNNOLXBRGJO-UHFFFAOYSA-N
XLogP1.45
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 51.45
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-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2098297
[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802960
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354911
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
N-benzyl-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354794
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803250
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 46428827

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803090) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is O=C(COC(=O)c1cccc[n+]1[O-])NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is NFTKNNOLXBRGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-12-6-4-11(5-7-12)9-17-14(19)10-22-15(20)13-3-1-2-8-18(13)21/h1-8H,9-10H2,(H,17,19).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 320.73 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).