5,6-dihydroxybenzene-1,2,4-tricarboxylic acid

C9H6O8 — CID 139947504

IUPAC5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)c(O)c1O
InChIInChI=1S/C9H6O8/c10-5-3(8(14)15)1-2(7(12)13)4(6(5)11)9(16)17/h1,10-11H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyBFTIBFBURFWIAI-UHFFFAOYSA-N
MW242.14 g/mol
LogP0.19
Rot. Bonds3

About 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid

5,6-dihydroxybenzene-1,2,4-tricarboxylic acid (PubChem CID 139947504) has the molecular formula C9H6O8 and a molecular weight of 242.14 g/mol. Its IUPAC name is 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
PubChem CID139947504
Molecular FormulaC9H6O8
Molecular Weight242.14 g/mol
Exact Mass242.01
IUPAC Name5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)c(O)c1O
InChIInChI=1S/C9H6O8/c10-5-3(8(14)15)1-2(7(12)13)4(6(5)11)9(16)17/h1,10-11H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyBFTIBFBURFWIAI-UHFFFAOYSA-N
XLogP0.19
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxyphthalic acid;nickel
CID 156700318
CID 174724694
CID 174724694
1-hydroxynaphthalene-2,3-dicarboxylic acid
CID 22665121
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
3-acetylbenzene-1,2,4,5-tetracarboxylic acid
CID 139743512
3-hydroxy-4-methylphthalic acid
CID 139814560
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
naphthalene-1,2,3,6,7-pentacarboxylic acid
CID 101297529
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
CID 67856266
CID 67856266

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid (CID 139947504) is 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)O)c(O)c1O.
What is the InChIKey of 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid?
The InChIKey is BFTIBFBURFWIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O8/c10-5-3(8(14)15)1-2(7(12)13)4(6(5)11)9(16)17/h1,10-11H,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid?
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid has a molecular weight of 242.14 g/mol, XLogP of 0.19, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxybenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 139947504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).