[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C15H14N2O5 — CID 7803092

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C15H14N2O5/c1-21-12-6-4-5-11(9-12)16-14(18)10-22-15(19)13-7-2-3-8-17(13)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyXRCMRCCWCZGASJ-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.12
Rot. Bonds5

About [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803092) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803092
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C15H14N2O5/c1-21-12-6-4-5-11(9-12)16-14(18)10-22-15(19)13-7-2-3-8-17(13)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyXRCMRCCWCZGASJ-UHFFFAOYSA-N
XLogP1.12
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803250
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803140
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802969
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508134
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803092) is [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is COc1cccc(NC(=O)COC(=O)c2cccc[n+]2[O-])c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is XRCMRCCWCZGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-21-12-6-4-5-11(9-12)16-14(18)10-22-15(19)13-7-2-3-8-17(13)20/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).