2-methyl-1,3-benzodioxole-5-carboxylic acid

C9H8O4 — CID 15546141

IUPAC2-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C9H8O4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-5H,1H3,(H,10,11)
InChIKeyJKCPCYMXBUZXJE-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.50
Rot. Bonds1

About 2-methyl-1,3-benzodioxole-5-carboxylic acid

2-methyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 15546141) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-methyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID15546141
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C9H8O4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-5H,1H3,(H,10,11)
InChIKeyJKCPCYMXBUZXJE-UHFFFAOYSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-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 2-methyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2-methyl-1,3-benzodioxole-5-carboxylic acid (CID 15546141) is 2-methyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1,3-benzodioxole-5-carboxylic acid is CC1Oc2ccc(C(=O)O)cc2O1.
What is the InChIKey of 2-methyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is JKCPCYMXBUZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-5H,1H3,(H,10,11).
What are the key properties of 2-methyl-1,3-benzodioxole-5-carboxylic acid?
2-methyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 15546141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).