4,5-diethylpyridine-2,3-dicarboxylate

C11H11NO4-2 — CID 172987071

IUPAC4,5-diethylpyridine-2,3-dicarboxylate
SMILESCCc1cnc(C(=O)[O-])c(C(=O)[O-])c1CC
InChIInChI=1S/C11H13NO4/c1-3-6-5-12-9(11(15)16)8(10(13)14)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyBAGHGSOKOFAVBL-UHFFFAOYSA-L
MW221.21 g/mol
LogP-1.07
Rot. Bonds4

About 4,5-diethylpyridine-2,3-dicarboxylate

4,5-diethylpyridine-2,3-dicarboxylate (PubChem CID 172987071) has the molecular formula C11H11NO4-2 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4,5-diethylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Name4,5-diethylpyridine-2,3-dicarboxylate
PubChem CID172987071
Molecular FormulaC11H11NO4-2
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4,5-diethylpyridine-2,3-dicarboxylate
SMILESCCc1cnc(C(=O)[O-])c(C(=O)[O-])c1CC
InChIInChI=1S/C11H13NO4/c1-3-6-5-12-9(11(15)16)8(10(13)14)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyBAGHGSOKOFAVBL-UHFFFAOYSA-L
XLogP-1.07
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5-diethylpyridine-2,3-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-diethylpyridine-2,3-dicarboxylate?
The IUPAC name of 4,5-diethylpyridine-2,3-dicarboxylate (CID 172987071) is 4,5-diethylpyridine-2,3-dicarboxylate.
What is the SMILES notation for 4,5-diethylpyridine-2,3-dicarboxylate?
The canonical SMILES for 4,5-diethylpyridine-2,3-dicarboxylate is CCc1cnc(C(=O)[O-])c(C(=O)[O-])c1CC.
What is the InChIKey of 4,5-diethylpyridine-2,3-dicarboxylate?
The InChIKey is BAGHGSOKOFAVBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H13NO4/c1-3-6-5-12-9(11(15)16)8(10(13)14)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 4,5-diethylpyridine-2,3-dicarboxylate?
4,5-diethylpyridine-2,3-dicarboxylate has a molecular weight of 221.21 g/mol, XLogP of -1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 172987071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).