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

C16H16N2O6 — CID 7833836

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c(OC)c1
InChIInChI=1S/C16H16N2O6/c1-22-12-3-4-13(14(9-12)23-2)17-15(19)10-24-16(20)11-5-7-18(21)8-6-11/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyUFJODEOGMSECOL-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.13
Rot. Bonds6

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833836) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833836
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c(OC)c1
InChIInChI=1S/C16H16N2O6/c1-22-12-3-4-13(14(9-12)23-2)17-15(19)10-24-16(20)11-5-7-18(21)8-6-11/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyUFJODEOGMSECOL-UHFFFAOYSA-N
XLogP1.13
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974
[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23915616
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833842
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799809
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2645350
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596368

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833836) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is UFJODEOGMSECOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-22-12-3-4-13(14(9-12)23-2)17-15(19)10-24-16(20)11-5-7-18(21)8-6-11/h3-9H,10H2,1-2H3,(H,17,19).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).