5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole

C9H11BrO2 — CID 137396542

IUPAC5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole
SMILESCC1(C)OC2=CC=C(Br)CC2O1
InChIInChI=1S/C9H11BrO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-4,8H,5H2,1-2H3
InChIKeySRCAVISZIAXYBN-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.70
Rot. Bonds

About 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole

5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole (PubChem CID 137396542) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole
PubChem CID137396542
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole
SMILESCC1(C)OC2=CC=C(Br)CC2O1
InChIInChI=1S/C9H11BrO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-4,8H,5H2,1-2H3
InChIKeySRCAVISZIAXYBN-UHFFFAOYSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.70
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-dimethyl-3a,4-dihydro-1,3-benzodioxole?
The IUPAC name of 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole (CID 137396542) is 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole?
The canonical SMILES for 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole is CC1(C)OC2=CC=C(Br)CC2O1.
What is the InChIKey of 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole?
The InChIKey is SRCAVISZIAXYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-4,8H,5H2,1-2H3.
What are the key properties of 5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole?
5-bromo-2,2-dimethyl-3a,4-dihydro-1,3-benzodioxole has a molecular weight of 231.09 g/mol, XLogP of 2.70, 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-dimethyl-3a,4-dihydro-1,3-benzodioxole is sourced from PubChem (CID 137396542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).