diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane

C13H16Cl3NO4 — CID 145166855

IUPACdiethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
SMILESCC.CCOC(=O)c1nc(C(=O)OCC)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl3NO4.C2H6/c1-3-18-10(16)8-6(13)5(12)7(14)9(15-8)11(17)19-4-2;1-2/h3-4H2,1-2H3;1-2H3
InChIKeyUQADVAQAUHBTJQ-UHFFFAOYSA-N
MW356.63 g/mol
LogP4.42
Rot. Bonds4

About diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane

diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane (PubChem CID 145166855) has the molecular formula C13H16Cl3NO4 and a molecular weight of 356.63 g/mol. Its IUPAC name is diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane.

Molecular Properties

Compound Namediethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
PubChem CID145166855
Molecular FormulaC13H16Cl3NO4
Molecular Weight356.63 g/mol
Exact Mass355.01
IUPAC Namediethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
SMILESCC.CCOC(=O)c1nc(C(=O)OCC)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl3NO4.C2H6/c1-3-18-10(16)8-6(13)5(12)7(14)9(15-8)11(17)19-4-2;1-2/h3-4H2,1-2H3;1-2H3
InChIKeyUQADVAQAUHBTJQ-UHFFFAOYSA-N
XLogP4.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462
ethyl 3-chloro-6-iodopyrazine-2-carboxylate
CID 139269907
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethyl 3,4-dichloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134669240
4-O-ethyl 2-O-methyl 6-chloro-5-methylpyrimidine-2,4-dicarboxylate
CID 10445251
ethyl 6-bromo-3-chloropyrazine-2-carboxylate
CID 130955436
diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
CID 15009545
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3943120
[2-(ethylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4261495

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane?
The IUPAC name of diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane (CID 145166855) is diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane.
What is the SMILES notation for diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane?
The canonical SMILES for diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane is CC.CCOC(=O)c1nc(C(=O)OCC)c(Cl)c(Cl)c1Cl.
What is the InChIKey of diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane?
The InChIKey is UQADVAQAUHBTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO4.C2H6/c1-3-18-10(16)8-6(13)5(12)7(14)9(15-8)11(17)19-4-2;1-2/h3-4H2,1-2H3;1-2H3.
What are the key properties of diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane?
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane has a molecular weight of 356.63 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane is sourced from PubChem (CID 145166855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).