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

C9H12N2O4 — CID 63271170

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCc1c(C)c(=O)n(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-5-6(2)9(15)11(10-8(5)14)4-3-7(12)13/h3-4H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyKFIMJZWKIZDPFO-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.37
Rot. Bonds3

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

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (PubChem CID 63271170) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
PubChem CID63271170
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCc1c(C)c(=O)n(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-5-6(2)9(15)11(10-8(5)14)4-3-7(12)13/h3-4H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyKFIMJZWKIZDPFO-UHFFFAOYSA-N
XLogP-0.37
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic 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)propanoic acid?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (CID 63271170) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is Cc1c(C)c(=O)n(CCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The InChIKey is KFIMJZWKIZDPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-6(2)9(15)11(10-8(5)14)4-3-7(12)13/h3-4H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.37, 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)propanoic acid is sourced from PubChem (CID 63271170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).