5-bromo-2,2,6-trimethyl-1,3-benzodioxole

C10H11BrO2 — CID 14276337

IUPAC5-bromo-2,2,6-trimethyl-1,3-benzodioxole
SMILESCc1cc2c(cc1Br)OC(C)(C)O2
InChIInChI=1S/C10H11BrO2/c1-6-4-8-9(5-7(6)11)13-10(2,3)12-8/h4-5H,1-3H3
InChIKeyPWDFZICIQPEXAB-UHFFFAOYSA-N
MW243.10 g/mol
LogP3.26
Rot. Bonds

About 5-bromo-2,2,6-trimethyl-1,3-benzodioxole

5-bromo-2,2,6-trimethyl-1,3-benzodioxole (PubChem CID 14276337) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-2,2,6-trimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-2,2,6-trimethyl-1,3-benzodioxole
PubChem CID14276337
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name5-bromo-2,2,6-trimethyl-1,3-benzodioxole
SMILESCc1cc2c(cc1Br)OC(C)(C)O2
InChIInChI=1S/C10H11BrO2/c1-6-4-8-9(5-7(6)11)13-10(2,3)12-8/h4-5H,1-3H3
InChIKeyPWDFZICIQPEXAB-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2,6-trimethyl-1,3-benzodioxole?
The IUPAC name of 5-bromo-2,2,6-trimethyl-1,3-benzodioxole (CID 14276337) is 5-bromo-2,2,6-trimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-2,2,6-trimethyl-1,3-benzodioxole?
The canonical SMILES for 5-bromo-2,2,6-trimethyl-1,3-benzodioxole is Cc1cc2c(cc1Br)OC(C)(C)O2.
What is the InChIKey of 5-bromo-2,2,6-trimethyl-1,3-benzodioxole?
The InChIKey is PWDFZICIQPEXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-6-4-8-9(5-7(6)11)13-10(2,3)12-8/h4-5H,1-3H3.
What are the key properties of 5-bromo-2,2,6-trimethyl-1,3-benzodioxole?
5-bromo-2,2,6-trimethyl-1,3-benzodioxole has a molecular weight of 243.10 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,6-trimethyl-1,3-benzodioxole is sourced from PubChem (CID 14276337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).