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

C11H12BrCl — CID 118166664

IUPAC4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene
SMILESCC(C)=CCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H12BrCl/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h3,5-7H,4H2,1-2H3
InChIKeyMYQZFKHJIZCJSV-UHFFFAOYSA-N
MW259.57 g/mol
LogP4.61
Rot. Bonds2

About 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene

4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene (PubChem CID 118166664) has the molecular formula C11H12BrCl and a molecular weight of 259.57 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene.

Molecular Properties

Compound Name4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene
PubChem CID118166664
Molecular FormulaC11H12BrCl
Molecular Weight259.57 g/mol
Exact Mass257.98
IUPAC Name4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene
SMILESCC(C)=CCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H12BrCl/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h3,5-7H,4H2,1-2H3
InChIKeyMYQZFKHJIZCJSV-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
2-(aminomethyl)-2-[(4-bromo-2-chlorophenyl)methyl]butan-1-ol
CID 106508317
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
CID 115695637
3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
CID 103344232
1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
CID 114200534
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
(2S)-4-(4-bromo-2-chlorophenyl)butan-2-amine
CID 131126672
3-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol
CID 106471285
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 113471098

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene?
The IUPAC name of 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene (CID 118166664) is 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene.
What is the SMILES notation for 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene?
The canonical SMILES for 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene is CC(C)=CCc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene?
The InChIKey is MYQZFKHJIZCJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h3,5-7H,4H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene?
4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene has a molecular weight of 259.57 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene is sourced from PubChem (CID 118166664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).