5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid

C20H12N2O8 — CID 118395730

IUPAC5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C20H12N2O8/c23-17(24)11-3-9(4-12(7-11)18(25)26)15-1-2-16(22-21-15)10-5-13(19(27)28)8-14(6-10)20(29)30/h1-8H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLQGUDOOVNHZMPB-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.60
Rot. Bonds6

About 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid

5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 118395730) has the molecular formula C20H12N2O8 and a molecular weight of 408.32 g/mol. Its IUPAC name is 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid
PubChem CID118395730
Molecular FormulaC20H12N2O8
Molecular Weight408.32 g/mol
Exact Mass408.06
IUPAC Name5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C20H12N2O8/c23-17(24)11-3-9(4-12(7-11)18(25)26)15-1-2-16(22-21-15)10-5-13(19(27)28)8-14(6-10)20(29)30/h1-8H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLQGUDOOVNHZMPB-UHFFFAOYSA-N
XLogP2.60
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-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 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid (CID 118395730) is 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1.
What is the InChIKey of 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is LQGUDOOVNHZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O8/c23-17(24)11-3-9(4-12(7-11)18(25)26)15-1-2-16(22-21-15)10-5-13(19(27)28)8-14(6-10)20(29)30/h1-8H,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 408.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118395730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).