diethyl pyridine-3,4-dicarboxylate

C11H13NO4 — CID 676160

IUPACdiethyl pyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1ccncc1C(=O)OCC
InChIInChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-7-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeySIOSRDUNOOIMCE-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.43
Rot. Bonds4

About diethyl pyridine-3,4-dicarboxylate

diethyl pyridine-3,4-dicarboxylate (PubChem CID 676160) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is diethyl pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl pyridine-3,4-dicarboxylate
PubChem CID676160
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namediethyl pyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1ccncc1C(=O)OCC
InChIInChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-7-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeySIOSRDUNOOIMCE-UHFFFAOYSA-N
XLogP1.43
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Nicotinate
CID 937
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Niacin sodium
CID 23687810
Ethyl isonicotinate
CID 15291

Frequently Asked Questions

What is the IUPAC name of diethyl pyridine-3,4-dicarboxylate?
The IUPAC name of diethyl pyridine-3,4-dicarboxylate (CID 676160) is diethyl pyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl pyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl pyridine-3,4-dicarboxylate is CCOC(=O)c1ccncc1C(=O)OCC.
What is the InChIKey of diethyl pyridine-3,4-dicarboxylate?
The InChIKey is SIOSRDUNOOIMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-7-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl pyridine-3,4-dicarboxylate?
diethyl pyridine-3,4-dicarboxylate has a molecular weight of 223.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl pyridine-3,4-dicarboxylate is sourced from PubChem (CID 676160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).