1,4-dioxine-2,6-dicarboxylic acid

C6H4O6 — CID 22559937

IUPAC1,4-dioxine-2,6-dicarboxylic acid
SMILESO=C(O)C1=COC=C(C(=O)O)O1
InChIInChI=1S/C6H4O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKeyMLWSSJQEOYNPQC-UHFFFAOYSA-N
MW172.09 g/mol
LogP-0.11
Rot. Bonds2

About 1,4-dioxine-2,6-dicarboxylic acid

1,4-dioxine-2,6-dicarboxylic acid (PubChem CID 22559937) has the molecular formula C6H4O6 and a molecular weight of 172.09 g/mol. Its IUPAC name is 1,4-dioxine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dioxine-2,6-dicarboxylic acid
PubChem CID22559937
Molecular FormulaC6H4O6
Molecular Weight172.09 g/mol
Exact Mass172.00
IUPAC Name1,4-dioxine-2,6-dicarboxylic acid
SMILESO=C(O)C1=COC=C(C(=O)O)O1
InChIInChI=1S/C6H4O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKeyMLWSSJQEOYNPQC-UHFFFAOYSA-N
XLogP-0.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.09
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxine-2,6-dicarboxylic acid?
The IUPAC name of 1,4-dioxine-2,6-dicarboxylic acid (CID 22559937) is 1,4-dioxine-2,6-dicarboxylic acid.
What is the SMILES notation for 1,4-dioxine-2,6-dicarboxylic acid?
The canonical SMILES for 1,4-dioxine-2,6-dicarboxylic acid is O=C(O)C1=COC=C(C(=O)O)O1.
What is the InChIKey of 1,4-dioxine-2,6-dicarboxylic acid?
The InChIKey is MLWSSJQEOYNPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h1-2H,(H,7,8)(H,9,10).
What are the key properties of 1,4-dioxine-2,6-dicarboxylic acid?
1,4-dioxine-2,6-dicarboxylic acid has a molecular weight of 172.09 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxine-2,6-dicarboxylic acid is sourced from PubChem (CID 22559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).