3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid

C11H12BrNO4 — CID 170943054

IUPAC3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid
SMILESCCc1c(C(=O)O)nc(C(=O)O)c(Br)c1CC
InChIInChI=1S/C11H12BrNO4/c1-3-5-6(4-2)8(10(14)15)13-9(7(5)12)11(16)17/h3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNCGMOBJNYGRUKB-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.37
Rot. Bonds4

About 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid

3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid (PubChem CID 170943054) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid
PubChem CID170943054
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid
SMILESCCc1c(C(=O)O)nc(C(=O)O)c(Br)c1CC
InChIInChI=1S/C11H12BrNO4/c1-3-5-6(4-2)8(10(14)15)13-9(7(5)12)11(16)17/h3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNCGMOBJNYGRUKB-UHFFFAOYSA-N
XLogP2.37
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid 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 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid?
The IUPAC name of 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid (CID 170943054) is 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid?
The canonical SMILES for 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid is CCc1c(C(=O)O)nc(C(=O)O)c(Br)c1CC.
What is the InChIKey of 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid?
The InChIKey is NCGMOBJNYGRUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-5-6(4-2)8(10(14)15)13-9(7(5)12)11(16)17/h3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid?
3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid has a molecular weight of 302.12 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-diethylpyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 170943054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).