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

C15H14N2O4 — CID 8792273

IUPAC[2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C15H14N2O4/c1-16(13-5-3-2-4-6-13)14(18)11-21-15(19)12-7-9-17(20)10-8-12/h2-10H,11H2,1H3
InChIKeyLDSXJXMRYFFHPT-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.14
Rot. Bonds4

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

[2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8792273) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8792273
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C15H14N2O4/c1-16(13-5-3-2-4-6-13)14(18)11-21-15(19)12-7-9-17(20)10-8-12/h2-10H,11H2,1H3
InChIKeyLDSXJXMRYFFHPT-UHFFFAOYSA-N
XLogP1.14
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8792273) is [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is LDSXJXMRYFFHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-16(13-5-3-2-4-6-13)14(18)11-21-15(19)12-7-9-17(20)10-8-12/h2-10H,11H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8792273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).