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

C14H8Cl4N2O3 — CID 3644407

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl4N2O3/c15-8-2-1-7(5-10(8)17)19-12(21)6-23-14(22)13-9(16)3-4-11(18)20-13/h1-5H,6H2,(H,19,21)
InChIKeyNIZICPJGMSFXMA-UHFFFAOYSA-N
MW394.04 g/mol
LogP4.49
Rot. Bonds4

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

[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 3644407) has the molecular formula C14H8Cl4N2O3 and a molecular weight of 394.04 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID3644407
Molecular FormulaC14H8Cl4N2O3
Molecular Weight394.04 g/mol
Exact Mass391.93
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl4N2O3/c15-8-2-1-7(5-10(8)17)19-12(21)6-23-14(22)13-9(16)3-4-11(18)20-13/h1-5H,6H2,(H,19,21)
InChIKeyNIZICPJGMSFXMA-UHFFFAOYSA-N
XLogP4.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 54.49
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-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[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-(3,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584847
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3694895
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567111

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 3644407) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is NIZICPJGMSFXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4N2O3/c15-8-2-1-7(5-10(8)17)19-12(21)6-23-14(22)13-9(16)3-4-11(18)20-13/h1-5H,6H2,(H,19,21).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 394.04 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 3644407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).