1-bromo-2-(3-methylbut-3-enyl)benzene

C11H13Br — CID 14784488

IUPAC1-bromo-2-(3-methylbut-3-enyl)benzene
SMILESC=C(C)CCc1ccccc1Br
InChIInChI=1S/C11H13Br/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6H,1,7-8H2,2H3
InChIKeyAYBPGVKOKLIVNY-UHFFFAOYSA-N
MW225.13 g/mol
LogP3.96
Rot. Bonds3

About 1-bromo-2-(3-methylbut-3-enyl)benzene

1-bromo-2-(3-methylbut-3-enyl)benzene (PubChem CID 14784488) has the molecular formula C11H13Br and a molecular weight of 225.13 g/mol. Its IUPAC name is 1-bromo-2-(3-methylbut-3-enyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(3-methylbut-3-enyl)benzene
PubChem CID14784488
Molecular FormulaC11H13Br
Molecular Weight225.13 g/mol
Exact Mass224.02
IUPAC Name1-bromo-2-(3-methylbut-3-enyl)benzene
SMILESC=C(C)CCc1ccccc1Br
InChIInChI=1S/C11H13Br/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6H,1,7-8H2,2H3
InChIKeyAYBPGVKOKLIVNY-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(3-methylbut-3-enyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methylbut-3-enyl)benzene?
The IUPAC name of 1-bromo-2-(3-methylbut-3-enyl)benzene (CID 14784488) is 1-bromo-2-(3-methylbut-3-enyl)benzene.
What is the SMILES notation for 1-bromo-2-(3-methylbut-3-enyl)benzene?
The canonical SMILES for 1-bromo-2-(3-methylbut-3-enyl)benzene is C=C(C)CCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(3-methylbut-3-enyl)benzene?
The InChIKey is AYBPGVKOKLIVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6H,1,7-8H2,2H3.
What are the key properties of 1-bromo-2-(3-methylbut-3-enyl)benzene?
1-bromo-2-(3-methylbut-3-enyl)benzene has a molecular weight of 225.13 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methylbut-3-enyl)benzene is sourced from PubChem (CID 14784488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).