diethyl 2,6-dimethylpyridine-3,4-dicarboxylate

C13H17NO4 — CID 600955

IUPACdiethyl 2,6-dimethylpyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(C)nc(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO4/c1-5-17-12(15)10-7-8(3)14-9(4)11(10)13(16)18-6-2/h7H,5-6H2,1-4H3
InChIKeyZHQZSUHCLPUWJD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.05
Rot. Bonds4

About diethyl 2,6-dimethylpyridine-3,4-dicarboxylate

diethyl 2,6-dimethylpyridine-3,4-dicarboxylate (PubChem CID 600955) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is diethyl 2,6-dimethylpyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethylpyridine-3,4-dicarboxylate
PubChem CID600955
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namediethyl 2,6-dimethylpyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(C)nc(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO4/c1-5-17-12(15)10-7-8(3)14-9(4)11(10)13(16)18-6-2/h7H,5-6H2,1-4H3
InChIKeyZHQZSUHCLPUWJD-UHFFFAOYSA-N
XLogP2.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethylpyridine-3,4-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethylpyridine-3,4-dicarboxylate (CID 600955) is diethyl 2,6-dimethylpyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethylpyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethylpyridine-3,4-dicarboxylate is CCOC(=O)c1cc(C)nc(C)c1C(=O)OCC.
What is the InChIKey of diethyl 2,6-dimethylpyridine-3,4-dicarboxylate?
The InChIKey is ZHQZSUHCLPUWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-17-12(15)10-7-8(3)14-9(4)11(10)13(16)18-6-2/h7H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethylpyridine-3,4-dicarboxylate?
diethyl 2,6-dimethylpyridine-3,4-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethylpyridine-3,4-dicarboxylate is sourced from PubChem (CID 600955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).