1,3-benzodioxole-5,6-dicarboxylic acid

C9H6O6 — CID 610879

IUPAC1,3-benzodioxole-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C9H6O6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyUMEVZMYDJGBHMC-UHFFFAOYSA-N
MW210.14 g/mol
LogP0.81
Rot. Bonds2

About 1,3-benzodioxole-5,6-dicarboxylic acid

1,3-benzodioxole-5,6-dicarboxylic acid (PubChem CID 610879) has the molecular formula C9H6O6 and a molecular weight of 210.14 g/mol. Its IUPAC name is 1,3-benzodioxole-5,6-dicarboxylic acid.

Molecular Properties

Compound Name1,3-benzodioxole-5,6-dicarboxylic acid
PubChem CID610879
Molecular FormulaC9H6O6
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name1,3-benzodioxole-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C9H6O6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyUMEVZMYDJGBHMC-UHFFFAOYSA-N
XLogP0.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,3-benzodioxole-5,6-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

Related Compounds

6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid
CID 18071334
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
CID 59650066
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314
[1,3]dioxolo[4,5-g]cinnoline-4-carboxylic acid
CID 23401185
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
CID 117361783
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5,6-dicarboxylic acid?
The IUPAC name of 1,3-benzodioxole-5,6-dicarboxylic acid (CID 610879) is 1,3-benzodioxole-5,6-dicarboxylic acid.
What is the SMILES notation for 1,3-benzodioxole-5,6-dicarboxylic acid?
The canonical SMILES for 1,3-benzodioxole-5,6-dicarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 1,3-benzodioxole-5,6-dicarboxylic acid?
The InChIKey is UMEVZMYDJGBHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)(H,12,13).
What are the key properties of 1,3-benzodioxole-5,6-dicarboxylic acid?
1,3-benzodioxole-5,6-dicarboxylic acid has a molecular weight of 210.14 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5,6-dicarboxylic acid is sourced from PubChem (CID 610879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).