[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C15H12Cl3N3O3 — CID 2379405

IUPAC[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C15H12Cl3N3O3/c1-7-2-4-8(5-3-7)20-9(22)6-24-15(23)13-10(16)12(19)11(17)14(18)21-13/h2-5H,6H2,1H3,(H2,19,21)(H,20,22)
InChIKeyKXUJXEIUACAABA-UHFFFAOYSA-N
MW388.64 g/mol
LogP3.73
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 2379405) has the molecular formula C15H12Cl3N3O3 and a molecular weight of 388.64 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID2379405
Molecular FormulaC15H12Cl3N3O3
Molecular Weight388.64 g/mol
Exact Mass386.99
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C15H12Cl3N3O3/c1-7-2-4-8(5-3-7)20-9(22)6-24-15(23)13-10(16)12(19)11(17)14(18)21-13/h2-5H,6H2,1H3,(H2,19,21)(H,20,22)
InChIKeyKXUJXEIUACAABA-UHFFFAOYSA-N
XLogP3.73
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482620
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(2-methoxyethylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633614
[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4002610
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
CID 653594
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 2379405) is [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is KXUJXEIUACAABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3O3/c1-7-2-4-8(5-3-7)20-9(22)6-24-15(23)13-10(16)12(19)11(17)14(18)21-13/h2-5H,6H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 388.64 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2379405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).