[2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C16H16N2O4 — CID 2429249

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1
InChIInChI=1S/C16H16N2O4/c1-11-5-6-12(2)14(8-11)17-15(19)10-22-16(20)13-4-3-7-18(21)9-13/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyXWYOWTDBKNFXGW-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.73
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2429249) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2429249
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1
InChIInChI=1S/C16H16N2O4/c1-11-5-6-12(2)14(8-11)17-15(19)10-22-16(20)13-4-3-7-18(21)9-13/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyXWYOWTDBKNFXGW-UHFFFAOYSA-N
XLogP1.73
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.73
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

Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47522
Ethyl 2-morpholin-4-yl-5-(3-pyridylcarbonylamino)benzoate
CID 3162289
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
Nicotinic acid naphthalen-1-ylcarbamoylmethyl ester
CID 847692
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-(2-Acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
Methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate
CID 3163529
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 3997482
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
(2-Oxo-1,2-dihydroquinolin-3-yl)methyl pyridine-3-carboxylate
CID 663730
Dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate
CID 743331
Methyl 2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 1536390

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2429249) is [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is XWYOWTDBKNFXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-5-6-12(2)14(8-11)17-15(19)10-22-16(20)13-4-3-7-18(21)9-13/h3-9H,10H2,1-2H3,(H,17,19).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2429249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).