ethyl 3,4,6-trideuteriopyridine-2-carboxylate

C8H9NO2 — CID 44514604

IUPACethyl 3,4,6-trideuteriopyridine-2-carboxylate
SMILES[2H]c1cc([2H])c([2H])c(C(=O)OCC)n1
InChIInChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3/i3D,5D,6D
InChIKeyFQYYIPZPELSLDK-LPZFHNFMSA-N
MW154.18 g/mol
LogP1.26
Rot. Bonds2

About ethyl 3,4,6-trideuteriopyridine-2-carboxylate

ethyl 3,4,6-trideuteriopyridine-2-carboxylate (PubChem CID 44514604) has the molecular formula C8H9NO2 and a molecular weight of 154.18 g/mol. Its IUPAC name is ethyl 3,4,6-trideuteriopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,6-trideuteriopyridine-2-carboxylate
PubChem CID44514604
Molecular FormulaC8H9NO2
Molecular Weight154.18 g/mol
Exact Mass154.08
IUPAC Nameethyl 3,4,6-trideuteriopyridine-2-carboxylate
SMILES[2H]c1cc([2H])c([2H])c(C(=O)OCC)n1
InChIInChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3/i3D,5D,6D
InChIKeyFQYYIPZPELSLDK-LPZFHNFMSA-N
XLogP1.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3,4,6-trideuteriopyridine-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

Related Compounds

ethyl pyridine-2-carboxylate
CID 17307
ethyl 5-deuterio-2-methyl-1,3-oxazole-4-carboxylate
CID 59316824
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 5-propan-2-ylpyrazine-2-carboxylate
CID 59617996
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 6-deuteriopyridine-3-carboxylate
CID 42612866
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
5-ethoxycarbonylpyrazine-2-carboxylate
CID 86656579
ethyl quinoxaline-2-carboxylate
CID 582701
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
ethyl 3-aminopyridine-2-carboxylate
CID 565054

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,6-trideuteriopyridine-2-carboxylate?
The IUPAC name of ethyl 3,4,6-trideuteriopyridine-2-carboxylate (CID 44514604) is ethyl 3,4,6-trideuteriopyridine-2-carboxylate.
What is the SMILES notation for ethyl 3,4,6-trideuteriopyridine-2-carboxylate?
The canonical SMILES for ethyl 3,4,6-trideuteriopyridine-2-carboxylate is [2H]c1cc([2H])c([2H])c(C(=O)OCC)n1.
What is the InChIKey of ethyl 3,4,6-trideuteriopyridine-2-carboxylate?
The InChIKey is FQYYIPZPELSLDK-LPZFHNFMSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3/i3D,5D,6D.
What are the key properties of ethyl 3,4,6-trideuteriopyridine-2-carboxylate?
ethyl 3,4,6-trideuteriopyridine-2-carboxylate has a molecular weight of 154.18 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,6-trideuteriopyridine-2-carboxylate is sourced from PubChem (CID 44514604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).