[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C20H16N2O4 — CID 8791870

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C20H16N2O4/c23-19(14-26-20(24)16-10-12-22(25)13-11-16)21-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-13H,14H2,(H,21,23)
InChIKeyWGJQNSNBZWQBOC-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.78
Rot. Bonds5

About [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791870) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791870
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C20H16N2O4/c23-19(14-26-20(24)16-10-12-22(25)13-11-16)21-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-13H,14H2,(H,21,23)
InChIKeyWGJQNSNBZWQBOC-UHFFFAOYSA-N
XLogP2.78
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
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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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-oxo-2-(2-phenylanilino)ethyl] 3-phenoxybenzoate
CID 16521982
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833922
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346632
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-oxo-2-(2-phenylanilino)ethyl] 2,6-dimethoxybenzoate
CID 8002666
[2-oxo-2-(2-phenylanilino)ethyl] quinoxaline-2-carboxylate
CID 30031920
3-oxo-3-(2-phenylanilino)propanoic acid
CID 62230897
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
[2-oxo-2-(2-phenylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193648

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8791870) is [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is WGJQNSNBZWQBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-19(14-26-20(24)16-10-12-22(25)13-11-16)21-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-13H,14H2,(H,21,23).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8791870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).