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

C15H13NO5 — CID 7834012

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C15H13NO5/c1-20-13-4-2-11(3-5-13)14(17)10-21-15(18)12-6-8-16(19)9-7-12/h2-9H,10H2,1H3
InChIKeyJFMVFBQKFMTNGK-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.37
Rot. Bonds5

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

[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834012) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834012
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C15H13NO5/c1-20-13-4-2-11(3-5-13)14(17)10-21-15(18)12-6-8-16(19)9-7-12/h2-9H,10H2,1H3
InChIKeyJFMVFBQKFMTNGK-UHFFFAOYSA-N
XLogP1.37
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792042
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133621
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833836
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7834012) is [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is JFMVFBQKFMTNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-13-4-2-11(3-5-13)14(17)10-21-15(18)12-6-8-16(19)9-7-12/h2-9H,10H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).