[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C14H9Cl3N2O3 — CID 2485209

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H9Cl3N2O3/c15-8-1-3-9(4-2-8)18-12(20)7-22-14(21)13-10(16)5-6-11(17)19-13/h1-6H,7H2,(H,18,20)
InChIKeyXVQJMLROMYZHAD-UHFFFAOYSA-N
MW359.60 g/mol
LogP3.84
Rot. Bonds4

About [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2485209) has the molecular formula C14H9Cl3N2O3 and a molecular weight of 359.60 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2485209
Molecular FormulaC14H9Cl3N2O3
Molecular Weight359.60 g/mol
Exact Mass357.97
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H9Cl3N2O3/c15-8-1-3-9(4-2-8)18-12(20)7-22-14(21)13-10(16)5-6-11(17)19-13/h1-6H,7H2,(H,18,20)
InChIKeyXVQJMLROMYZHAD-UHFFFAOYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305571
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2665914
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3985067
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485082
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2485209) is [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is XVQJMLROMYZHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O3/c15-8-1-3-9(4-2-8)18-12(20)7-22-14(21)13-10(16)5-6-11(17)19-13/h1-6H,7H2,(H,18,20).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 359.60 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2485209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).