3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid

C11H16N2O4 — CID 79629867

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
SMILESCc1c(C)c(=O)n(CC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-6-7(2)9(15)13(12-8(6)14)5-11(3,4)10(16)17/h5H2,1-4H3,(H,12,14)(H,16,17)
InChIKeyYARXLHQQLBJRGA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.26
Rot. Bonds3

About 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 79629867) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
PubChem CID79629867
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
SMILESCc1c(C)c(=O)n(CC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-6-7(2)9(15)13(12-8(6)14)5-11(3,4)10(16)17/h5H2,1-4H3,(H,12,14)(H,16,17)
InChIKeyYARXLHQQLBJRGA-UHFFFAOYSA-N
XLogP0.26
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic 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-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid (CID 79629867) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid is Cc1c(C)c(=O)n(CC(C)(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is YARXLHQQLBJRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6-7(2)9(15)13(12-8(6)14)5-11(3,4)10(16)17/h5H2,1-4H3,(H,12,14)(H,16,17).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).