[2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C9H6Cl4N2O3 — CID 5218413

IUPAC[2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCNC(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl4N2O3/c1-14-3(16)2-18-9(17)7-5(11)4(10)6(12)8(13)15-7/h2H2,1H3,(H,14,16)
InChIKeyUZRYDEKTAXIMAR-UHFFFAOYSA-N
MW331.97 g/mol
LogP2.60
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 5218413) has the molecular formula C9H6Cl4N2O3 and a molecular weight of 331.97 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID5218413
Molecular FormulaC9H6Cl4N2O3
Molecular Weight331.97 g/mol
Exact Mass329.91
IUPAC Name[2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCNC(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl4N2O3/c1-14-3(16)2-18-9(17)7-5(11)4(10)6(12)8(13)15-7/h2H2,1H3,(H,14,16)
InChIKeyUZRYDEKTAXIMAR-UHFFFAOYSA-N
XLogP2.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.97
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 5218413) is [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is CNC(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is UZRYDEKTAXIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4N2O3/c1-14-3(16)2-18-9(17)7-5(11)4(10)6(12)8(13)15-7/h2H2,1H3,(H,14,16).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 331.97 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 5218413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).