1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene

C12H13Br — CID 145082215

IUPAC1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
SMILESC=C(C)C(C)=Cc1ccccc1Br
InChIInChI=1S/C12H13Br/c1-9(2)10(3)8-11-6-4-5-7-12(11)13/h4-8H,1H2,2-3H3
InChIKeyGQAWWGRNFXBHNY-UHFFFAOYSA-N
MW237.14 g/mol
LogP4.43
Rot. Bonds2

About 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene

1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene (PubChem CID 145082215) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
PubChem CID145082215
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
SMILESC=C(C)C(C)=Cc1ccccc1Br
InChIInChI=1S/C12H13Br/c1-9(2)10(3)8-11-6-4-5-7-12(11)13/h4-8H,1H2,2-3H3
InChIKeyGQAWWGRNFXBHNY-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)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-(2,3-dimethylbuta-1,3-dienyl)benzene?
The IUPAC name of 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene (CID 145082215) is 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene.
What is the SMILES notation for 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene?
The canonical SMILES for 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene is C=C(C)C(C)=Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene?
The InChIKey is GQAWWGRNFXBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-9(2)10(3)8-11-6-4-5-7-12(11)13/h4-8H,1H2,2-3H3.
What are the key properties of 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene?
1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene has a molecular weight of 237.14 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene is sourced from PubChem (CID 145082215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).