5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid

C22H12N6O8 — CID 118395520

IUPAC5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3nnc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)nn2)c1
InChIInChI=1S/C22H12N6O8/c29-19(30)11-3-9(4-12(7-11)20(31)32)15-1-2-16(24-23-15)18-27-25-17(26-28-18)10-5-13(21(33)34)8-14(6-10)22(35)36/h1-8H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyIICJRNWIZODJRN-UHFFFAOYSA-N
MW488.37 g/mol
LogP1.85
Rot. Bonds7

About 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid

5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 118395520) has the molecular formula C22H12N6O8 and a molecular weight of 488.37 g/mol. Its IUPAC name is 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid
PubChem CID118395520
Molecular FormulaC22H12N6O8
Molecular Weight488.37 g/mol
Exact Mass488.07
IUPAC Name5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3nnc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)nn2)c1
InChIInChI=1S/C22H12N6O8/c29-19(30)11-3-9(4-12(7-11)20(31)32)15-1-2-16(24-23-15)18-27-25-17(26-28-18)10-5-13(21(33)34)8-14(6-10)22(35)36/h1-8H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyIICJRNWIZODJRN-UHFFFAOYSA-N
XLogP1.85
TPSA226.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid (CID 118395520) is 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3nnc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)nn2)c1.
What is the InChIKey of 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is IICJRNWIZODJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N6O8/c29-19(30)11-3-9(4-12(7-11)20(31)32)15-1-2-16(24-23-15)18-27-25-17(26-28-18)10-5-13(21(33)34)8-14(6-10)22(35)36/h1-8H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 488.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(3,5-dicarboxyphenyl)-1,2,4,5-tetrazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118395520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).