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

C16H15NO6 — CID 7833977

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)c(OC)c1
InChIInChI=1S/C16H15NO6/c1-21-12-3-4-13(15(9-12)22-2)14(18)10-23-16(19)11-5-7-17(20)8-6-11/h3-9H,10H2,1-2H3
InChIKeyILPDYOZQSJQPML-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.38
Rot. Bonds6

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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833977) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833977
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)c(OC)c1
InChIInChI=1S/C16H15NO6/c1-21-12-3-4-13(15(9-12)22-2)14(18)10-23-16(19)11-5-7-17(20)8-6-11/h3-9H,10H2,1-2H3
InChIKeyILPDYOZQSJQPML-UHFFFAOYSA-N
XLogP1.38
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834012
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833836
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970701
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 2604638
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953621
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837451
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657144

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833977) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is ILPDYOZQSJQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-12-3-4-13(15(9-12)22-2)14(18)10-23-16(19)11-5-7-17(20)8-6-11/h3-9H,10H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).