5-bromo-6-(chloromethyl)-1,3-benzodioxole

C8H6BrClO2 — CID 2446545

IUPAC5-bromo-6-(chloromethyl)-1,3-benzodioxole
SMILESClCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H6BrClO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4H2
InChIKeyUOZXZWOFQWKKEZ-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.92
Rot. Bonds1

About 5-bromo-6-(chloromethyl)-1,3-benzodioxole

5-bromo-6-(chloromethyl)-1,3-benzodioxole (PubChem CID 2446545) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 5-bromo-6-(chloromethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-(chloromethyl)-1,3-benzodioxole
PubChem CID2446545
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name5-bromo-6-(chloromethyl)-1,3-benzodioxole
SMILESClCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H6BrClO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4H2
InChIKeyUOZXZWOFQWKKEZ-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(chloromethyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-(chloromethyl)-1,3-benzodioxole (CID 2446545) is 5-bromo-6-(chloromethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-(chloromethyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-(chloromethyl)-1,3-benzodioxole is ClCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 5-bromo-6-(chloromethyl)-1,3-benzodioxole?
The InChIKey is UOZXZWOFQWKKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4H2.
What are the key properties of 5-bromo-6-(chloromethyl)-1,3-benzodioxole?
5-bromo-6-(chloromethyl)-1,3-benzodioxole has a molecular weight of 249.49 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(chloromethyl)-1,3-benzodioxole is sourced from PubChem (CID 2446545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).