4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid

C9H5BrO6 — CID 58733994

IUPAC4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)Oc2cccc(Br)c2O1
InChIInChI=1S/C9H5BrO6/c10-4-2-1-3-5-6(4)16-9(15-5,7(11)12)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyCVQJQOYUCHDSKU-UHFFFAOYSA-N
MW289.04 g/mol
LogP1.09
Rot. Bonds2

About 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid

4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid (PubChem CID 58733994) has the molecular formula C9H5BrO6 and a molecular weight of 289.04 g/mol. Its IUPAC name is 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid
PubChem CID58733994
Molecular FormulaC9H5BrO6
Molecular Weight289.04 g/mol
Exact Mass287.93
IUPAC Name4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)Oc2cccc(Br)c2O1
InChIInChI=1S/C9H5BrO6/c10-4-2-1-3-5-6(4)16-9(15-5,7(11)12)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyCVQJQOYUCHDSKU-UHFFFAOYSA-N
XLogP1.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.04
LogP ≤ 51.09
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 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid?
The IUPAC name of 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid (CID 58733994) is 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid.
What is the SMILES notation for 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid?
The canonical SMILES for 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid is O=C(O)C1(C(=O)O)Oc2cccc(Br)c2O1.
What is the InChIKey of 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid?
The InChIKey is CVQJQOYUCHDSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO6/c10-4-2-1-3-5-6(4)16-9(15-5,7(11)12)8(13)14/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid?
4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid has a molecular weight of 289.04 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid is sourced from PubChem (CID 58733994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).