2H-1,4-benzodioxine-3,3-dicarboxylic acid

C10H8O6 — CID 70342696

IUPAC2H-1,4-benzodioxine-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)COc2ccccc2O1
InChIInChI=1S/C10H8O6/c11-8(12)10(9(13)14)5-15-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyCRKFAVGJBFXMRU-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.37
Rot. Bonds2

About 2H-1,4-benzodioxine-3,3-dicarboxylic acid

2H-1,4-benzodioxine-3,3-dicarboxylic acid (PubChem CID 70342696) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2H-1,4-benzodioxine-3,3-dicarboxylic acid.

Molecular Properties

Compound Name2H-1,4-benzodioxine-3,3-dicarboxylic acid
PubChem CID70342696
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name2H-1,4-benzodioxine-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)COc2ccccc2O1
InChIInChI=1S/C10H8O6/c11-8(12)10(9(13)14)5-15-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyCRKFAVGJBFXMRU-UHFFFAOYSA-N
XLogP0.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-1,4-benzodioxine-3,3-dicarboxylic acid?
The IUPAC name of 2H-1,4-benzodioxine-3,3-dicarboxylic acid (CID 70342696) is 2H-1,4-benzodioxine-3,3-dicarboxylic acid.
What is the SMILES notation for 2H-1,4-benzodioxine-3,3-dicarboxylic acid?
The canonical SMILES for 2H-1,4-benzodioxine-3,3-dicarboxylic acid is O=C(O)C1(C(=O)O)COc2ccccc2O1.
What is the InChIKey of 2H-1,4-benzodioxine-3,3-dicarboxylic acid?
The InChIKey is CRKFAVGJBFXMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c11-8(12)10(9(13)14)5-15-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,11,12)(H,13,14).
What are the key properties of 2H-1,4-benzodioxine-3,3-dicarboxylic acid?
2H-1,4-benzodioxine-3,3-dicarboxylic acid has a molecular weight of 224.17 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,4-benzodioxine-3,3-dicarboxylic acid is sourced from PubChem (CID 70342696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).