6-bromo-1,3-benzodioxole-5-carbonyl chloride

C8H4BrClO3 — CID 10912357

IUPAC6-bromo-1,3-benzodioxole-5-carbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H4BrClO3/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2
InChIKeyRZGAENGFJFRMLS-UHFFFAOYSA-N
MW263.47 g/mol
LogP2.56
Rot. Bonds1

About 6-bromo-1,3-benzodioxole-5-carbonyl chloride

6-bromo-1,3-benzodioxole-5-carbonyl chloride (PubChem CID 10912357) has the molecular formula C8H4BrClO3 and a molecular weight of 263.47 g/mol. Its IUPAC name is 6-bromo-1,3-benzodioxole-5-carbonyl chloride.

Molecular Properties

Compound Name6-bromo-1,3-benzodioxole-5-carbonyl chloride
PubChem CID10912357
Molecular FormulaC8H4BrClO3
Molecular Weight263.47 g/mol
Exact Mass261.90
IUPAC Name6-bromo-1,3-benzodioxole-5-carbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H4BrClO3/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2
InChIKeyRZGAENGFJFRMLS-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 6-bromo-1,3-benzodioxole-5-carbonyl chloride 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 6-bromo-1,3-benzodioxole-5-carbonyl chloride?
The IUPAC name of 6-bromo-1,3-benzodioxole-5-carbonyl chloride (CID 10912357) is 6-bromo-1,3-benzodioxole-5-carbonyl chloride.
What is the SMILES notation for 6-bromo-1,3-benzodioxole-5-carbonyl chloride?
The canonical SMILES for 6-bromo-1,3-benzodioxole-5-carbonyl chloride is O=C(Cl)c1cc2c(cc1Br)OCO2.
What is the InChIKey of 6-bromo-1,3-benzodioxole-5-carbonyl chloride?
The InChIKey is RZGAENGFJFRMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClO3/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2.
What are the key properties of 6-bromo-1,3-benzodioxole-5-carbonyl chloride?
6-bromo-1,3-benzodioxole-5-carbonyl chloride has a molecular weight of 263.47 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzodioxole-5-carbonyl chloride is sourced from PubChem (CID 10912357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).