6-bromo-1,3-benzodioxole-4-carboxylic acid

C8H5BrO4 — CID 12514098

IUPAC6-bromo-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1OCO2
InChIInChI=1S/C8H5BrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2H,3H2,(H,10,11)
InChIKeyQLRIAHYAWFMMSW-UHFFFAOYSA-N
MW245.03 g/mol
LogP1.88
Rot. Bonds1

About 6-bromo-1,3-benzodioxole-4-carboxylic acid

6-bromo-1,3-benzodioxole-4-carboxylic acid (PubChem CID 12514098) has the molecular formula C8H5BrO4 and a molecular weight of 245.03 g/mol. Its IUPAC name is 6-bromo-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1,3-benzodioxole-4-carboxylic acid
PubChem CID12514098
Molecular FormulaC8H5BrO4
Molecular Weight245.03 g/mol
Exact Mass243.94
IUPAC Name6-bromo-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1OCO2
InChIInChI=1S/C8H5BrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2H,3H2,(H,10,11)
InChIKeyQLRIAHYAWFMMSW-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.03
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 6-bromo-1,3-benzodioxole-4-carboxylic acid (CID 12514098) is 6-bromo-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 6-bromo-1,3-benzodioxole-4-carboxylic acid is O=C(O)c1cc(Br)cc2c1OCO2.
What is the InChIKey of 6-bromo-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is QLRIAHYAWFMMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2H,3H2,(H,10,11).
What are the key properties of 6-bromo-1,3-benzodioxole-4-carboxylic acid?
6-bromo-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 245.03 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 12514098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).