4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole

C11H13BrO2 — CID 83693436

IUPAC4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
SMILESCC(C)(CBr)c1cccc2c1OCO2
InChIInChI=1S/C11H13BrO2/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-5H,6-7H2,1-2H3
InChIKeyAWYMIRJRJOBOMU-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.09
Rot. Bonds2

About 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole

4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole (PubChem CID 83693436) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
PubChem CID83693436
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
SMILESCC(C)(CBr)c1cccc2c1OCO2
InChIInChI=1S/C11H13BrO2/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-5H,6-7H2,1-2H3
InChIKeyAWYMIRJRJOBOMU-UHFFFAOYSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
CID 83830382
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
CID 157180523
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117329555
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole?
The IUPAC name of 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole (CID 83693436) is 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole?
The canonical SMILES for 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole is CC(C)(CBr)c1cccc2c1OCO2.
What is the InChIKey of 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole?
The InChIKey is AWYMIRJRJOBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole?
4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole has a molecular weight of 257.13 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 83693436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).