[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C15H12Cl2N2O4 — CID 2364959

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1Cl
InChIInChI=1S/C15H12Cl2N2O4/c1-9-2-3-11(16)14(13(9)17)18-12(20)8-23-15(21)10-4-6-19(22)7-5-10/h2-7H,8H2,1H3,(H,18,20)
InChIKeyPMCRPKCMRDYCIZ-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.73
Rot. Bonds4

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2364959) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2364959
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1Cl
InChIInChI=1S/C15H12Cl2N2O4/c1-9-2-3-11(16)14(13(9)17)18-12(20)8-23-15(21)10-4-6-19(22)7-5-10/h2-7H,8H2,1H3,(H,18,20)
InChIKeyPMCRPKCMRDYCIZ-UHFFFAOYSA-N
XLogP2.73
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.73
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-(2,3-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2408058
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416447
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2094573
[2-(3-Fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407635
[2-(2,4-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407819
[2-[4-Chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2432275
[2-(2-Methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834041
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 24981136
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834124
[2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2364959) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1Cl.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is PMCRPKCMRDYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c1-9-2-3-11(16)14(13(9)17)18-12(20)8-23-15(21)10-4-6-19(22)7-5-10/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 355.18 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2364959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).