ethyl 6-deuteriopyridine-3-carboxylate

C8H9NO2 — CID 42612866

IUPACethyl 6-deuteriopyridine-3-carboxylate
SMILES[2H]c1ccc(C(=O)OCC)cn1
InChIInChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3/i5D
InChIKeyXBLVHTDFJBKJLG-UICOGKGYSA-N
MW152.17 g/mol
LogP1.26
Rot. Bonds2

About ethyl 6-deuteriopyridine-3-carboxylate

ethyl 6-deuteriopyridine-3-carboxylate (PubChem CID 42612866) has the molecular formula C8H9NO2 and a molecular weight of 152.17 g/mol. Its IUPAC name is ethyl 6-deuteriopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-deuteriopyridine-3-carboxylate
PubChem CID42612866
Molecular FormulaC8H9NO2
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Nameethyl 6-deuteriopyridine-3-carboxylate
SMILES[2H]c1ccc(C(=O)OCC)cn1
InChIInChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3/i5D
InChIKeyXBLVHTDFJBKJLG-UICOGKGYSA-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 ≤ 500152.17
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-deuteriopyridine-3-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-3-carboxylate;dihydrochloride
CID 141150900
CID 158970570
CID 158970570
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl pyridazine-4-carboxylate;hydron
CID 174586916
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of ethyl 6-deuteriopyridine-3-carboxylate?
The IUPAC name of ethyl 6-deuteriopyridine-3-carboxylate (CID 42612866) is ethyl 6-deuteriopyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-deuteriopyridine-3-carboxylate?
The canonical SMILES for ethyl 6-deuteriopyridine-3-carboxylate is [2H]c1ccc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 6-deuteriopyridine-3-carboxylate?
The InChIKey is XBLVHTDFJBKJLG-UICOGKGYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3/i5D.
What are the key properties of ethyl 6-deuteriopyridine-3-carboxylate?
ethyl 6-deuteriopyridine-3-carboxylate has a molecular weight of 152.17 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 6-deuteriopyridine-3-carboxylate is sourced from PubChem (CID 42612866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).