1,3-benzodioxole-5-carboxylic acid

C8H6O4 — CID 7196

IUPAC1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKeyVDVJGIYXDVPQLP-UHFFFAOYSA-N
MW166.13 g/mol
LogP1.11
Rot. Bonds1

About 1,3-benzodioxole-5-carboxylic acid

1,3-benzodioxole-5-carboxylic acid (PubChem CID 7196) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-benzodioxole-5-carboxylic acid
PubChem CID7196
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKeyVDVJGIYXDVPQLP-UHFFFAOYSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,3-benzodioxole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 1,3-benzodioxole-5-carboxylic acid (CID 7196) is 1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 1,3-benzodioxole-5-carboxylic acid is O=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carboxylic acid?
The InChIKey is VDVJGIYXDVPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10).
What are the key properties of 1,3-benzodioxole-5-carboxylic acid?
1,3-benzodioxole-5-carboxylic acid has a molecular weight of 166.13 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 7196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).