2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C8H13BrO2 — CID 10998585

IUPAC2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESBrCC1OC2CCCCC2O1
InChIInChI=1S/C8H13BrO2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h6-8H,1-5H2
InChIKeyGETYJXWYTMLKLS-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.07
Rot. Bonds1

About 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 10998585) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID10998585
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESBrCC1OC2CCCCC2O1
InChIInChI=1S/C8H13BrO2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h6-8H,1-5H2
InChIKeyGETYJXWYTMLKLS-UHFFFAOYSA-N
XLogP2.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.07
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

ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
sodium;hydride;7-oxabicyclo[4.1.0]heptane
CID 173104764
(3aR,7aS)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12857347
(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12857346
7-oxabicyclo[4.1.0]heptane;oxirane
CID 131984165
ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane
CID 159343049
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 10998585) is 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is BrCC1OC2CCCCC2O1.
What is the InChIKey of 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is GETYJXWYTMLKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h6-8H,1-5H2.
What are the key properties of 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 221.09 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 10998585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).