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

C8H9FN2O4 — CID 81298634

IUPAC2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
SMILESCc1c(C)c(=O)n(C(F)C(=O)O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c1-3-4(2)7(13)11(10-6(3)12)5(9)8(14)15/h5H,1-2H3,(H,10,12)(H,14,15)
InChIKeySORAJQOZEKDDCN-UHFFFAOYSA-N
MW216.17 g/mol
LogP-0.29
Rot. Bonds2

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

2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid (PubChem CID 81298634) has the molecular formula C8H9FN2O4 and a molecular weight of 216.17 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
PubChem CID81298634
Molecular FormulaC8H9FN2O4
Molecular Weight216.17 g/mol
Exact Mass216.05
IUPAC Name2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
SMILESCc1c(C)c(=O)n(C(F)C(=O)O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c1-3-4(2)7(13)11(10-6(3)12)5(9)8(14)15/h5H,1-2H3,(H,10,12)(H,14,15)
InChIKeySORAJQOZEKDDCN-UHFFFAOYSA-N
XLogP-0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic 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 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid (CID 81298634) is 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid is Cc1c(C)c(=O)n(C(F)C(=O)O)[nH]c1=O.
What is the InChIKey of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
The InChIKey is SORAJQOZEKDDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O4/c1-3-4(2)7(13)11(10-6(3)12)5(9)8(14)15/h5H,1-2H3,(H,10,12)(H,14,15).
What are the key properties of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid has a molecular weight of 216.17 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81298634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).