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

C7H3Cl4NO2 — CID 676444

IUPACmethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl4NO2/c1-14-7(13)5-3(9)2(8)4(10)6(11)12-5/h1H3
InChIKeyRYIFDLNTADZCRH-UHFFFAOYSA-N
MW274.92 g/mol
LogP3.48
Rot. Bonds1

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

methyl 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 676444) has the molecular formula C7H3Cl4NO2 and a molecular weight of 274.92 g/mol. Its IUPAC name is methyl 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID676444
Molecular FormulaC7H3Cl4NO2
Molecular Weight274.92 g/mol
Exact Mass272.89
IUPAC Namemethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl4NO2/c1-14-7(13)5-3(9)2(8)4(10)6(11)12-5/h1H3
InChIKeyRYIFDLNTADZCRH-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.92
LogP ≤ 53.48
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 methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of methyl 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 676444) is methyl 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for methyl 3,4,5,6-tetrachloropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is RYIFDLNTADZCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl4NO2/c1-14-7(13)5-3(9)2(8)4(10)6(11)12-5/h1H3.
What are the key properties of methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
methyl 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 274.92 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 676444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).