5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole

C8H5BrCl2O2 — CID 54071113

IUPAC5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(cc1Br)OC(Cl)(Cl)O2
InChIInChI=1S/C8H5BrCl2O2/c1-4-2-6-7(3-5(4)9)13-8(10,11)12-6/h2-3H,1H3
InChIKeyMGMYGRBPUXOHGK-UHFFFAOYSA-N
MW283.94 g/mol
LogP3.62
Rot. Bonds

About 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole

5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole (PubChem CID 54071113) has the molecular formula C8H5BrCl2O2 and a molecular weight of 283.94 g/mol. Its IUPAC name is 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole
PubChem CID54071113
Molecular FormulaC8H5BrCl2O2
Molecular Weight283.94 g/mol
Exact Mass281.88
IUPAC Name5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(cc1Br)OC(Cl)(Cl)O2
InChIInChI=1S/C8H5BrCl2O2/c1-4-2-6-7(3-5(4)9)13-8(10,11)12-6/h2-3H,1H3
InChIKeyMGMYGRBPUXOHGK-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.94
LogP ≤ 53.62
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-2,2-dichloro-6-methyl-1,3-benzodioxole?
The IUPAC name of 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole (CID 54071113) is 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole?
The canonical SMILES for 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole is Cc1cc2c(cc1Br)OC(Cl)(Cl)O2.
What is the InChIKey of 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole?
The InChIKey is MGMYGRBPUXOHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O2/c1-4-2-6-7(3-5(4)9)13-8(10,11)12-6/h2-3H,1H3.
What are the key properties of 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole?
5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole has a molecular weight of 283.94 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2-dichloro-6-methyl-1,3-benzodioxole is sourced from PubChem (CID 54071113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).