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

C6H5FN2O4 — CID 81296535

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C6H5FN2O4/c7-5(6(12)13)9-4(11)2-1-3(10)8-9/h1-2,5H,(H,8,10)(H,12,13)
InChIKeyTVWNVBUMBDKDHP-UHFFFAOYSA-N
MW188.11 g/mol
LogP-0.91
Rot. Bonds2

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

2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid (PubChem CID 81296535) has the molecular formula C6H5FN2O4 and a molecular weight of 188.11 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
PubChem CID81296535
Molecular FormulaC6H5FN2O4
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C6H5FN2O4/c7-5(6(12)13)9-4(11)2-1-3(10)8-9/h1-2,5H,(H,8,10)(H,12,13)
InChIKeyTVWNVBUMBDKDHP-UHFFFAOYSA-N
XLogP-0.91
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(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-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid (CID 81296535) is 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid is O=C(O)C(F)n1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
The InChIKey is TVWNVBUMBDKDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O4/c7-5(6(12)13)9-4(11)2-1-3(10)8-9/h1-2,5H,(H,8,10)(H,12,13).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid?
2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid has a molecular weight of 188.11 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81296535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).