4-bromo-6-(bromomethyl)-1,3-benzodioxole

C8H6Br2O2 — CID 43143865

IUPAC4-bromo-6-(bromomethyl)-1,3-benzodioxole
SMILESBrCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C8H6Br2O2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2
InChIKeyDDASRZHCCCVBJJ-UHFFFAOYSA-N
MW293.94 g/mol
LogP3.07
Rot. Bonds1

About 4-bromo-6-(bromomethyl)-1,3-benzodioxole

4-bromo-6-(bromomethyl)-1,3-benzodioxole (PubChem CID 43143865) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is 4-bromo-6-(bromomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-6-(bromomethyl)-1,3-benzodioxole
PubChem CID43143865
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Name4-bromo-6-(bromomethyl)-1,3-benzodioxole
SMILESBrCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C8H6Br2O2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2
InChIKeyDDASRZHCCCVBJJ-UHFFFAOYSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-6-(bromomethyl)-1,3-benzodioxole
CID 95063
1,3-Benzodioxole, 5-(bromomethyl)-
CID 6451423
(6-Bromo-1,3-benzodioxol-5-yl)methanethiol
CID 234023
5-Bromo-6-methyl-1,3-benzodioxole
CID 78728
5-Bromo-6-(1,2-dibromopropyl)-1,3-benzodioxole
CID 229777
1,3-Benzodioxole, 5-(2-bromopropyl)-
CID 95504
5-Bromo-6-(chloromethyl)-1,3-dioxaindane
CID 2446545
5-(Bromomethyl)-2,2-difluoro-1,3-dioxaindane
CID 20311383
4-(Bromomethyl)benzo[d][1,3]dioxole
CID 22505967
5-Bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole
CID 44571397
(6-Bromo-1,3-benzodioxol-5-yl)methyl selenocyanate
CID 134137753
CID 134139339
CID 134139339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(bromomethyl)-1,3-benzodioxole?
The IUPAC name of 4-bromo-6-(bromomethyl)-1,3-benzodioxole (CID 43143865) is 4-bromo-6-(bromomethyl)-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-6-(bromomethyl)-1,3-benzodioxole?
The canonical SMILES for 4-bromo-6-(bromomethyl)-1,3-benzodioxole is BrCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 4-bromo-6-(bromomethyl)-1,3-benzodioxole?
The InChIKey is DDASRZHCCCVBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2.
What are the key properties of 4-bromo-6-(bromomethyl)-1,3-benzodioxole?
4-bromo-6-(bromomethyl)-1,3-benzodioxole has a molecular weight of 293.94 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(bromomethyl)-1,3-benzodioxole is sourced from PubChem (CID 43143865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).