ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate

C8H5Cl4NO2 — CID 728695

IUPACethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl4NO2/c1-2-15-8(14)6-4(10)3(9)5(11)7(12)13-6/h2H2,1H3
InChIKeyHGEHWCJGGFGTFO-UHFFFAOYSA-N
MW288.95 g/mol
LogP3.87
Rot. Bonds2

About ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate

ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 728695) has the molecular formula C8H5Cl4NO2 and a molecular weight of 288.95 g/mol. Its IUPAC name is ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID728695
Molecular FormulaC8H5Cl4NO2
Molecular Weight288.95 g/mol
Exact Mass286.91
IUPAC Nameethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl4NO2/c1-2-15-8(14)6-4(10)3(9)5(11)7(12)13-6/h2H2,1H3
InChIKeyHGEHWCJGGFGTFO-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.95
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 728695) is ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate is CCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is HGEHWCJGGFGTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl4NO2/c1-2-15-8(14)6-4(10)3(9)5(11)7(12)13-6/h2H2,1H3.
What are the key properties of ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 288.95 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 728695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).