1-(3-bromobut-3-enyl)-2-methylbenzene

C11H13Br — CID 24721733

IUPAC1-(3-bromobut-3-enyl)-2-methylbenzene
SMILESC=C(Br)CCc1ccccc1C
InChIInChI=1S/C11H13Br/c1-9-5-3-4-6-11(9)8-7-10(2)12/h3-6H,2,7-8H2,1H3
InChIKeyWRYLQRYSPKQJFI-UHFFFAOYSA-N
MW225.13 g/mol
LogP3.84
Rot. Bonds3

About 1-(3-bromobut-3-enyl)-2-methylbenzene

1-(3-bromobut-3-enyl)-2-methylbenzene (PubChem CID 24721733) has the molecular formula C11H13Br and a molecular weight of 225.13 g/mol. Its IUPAC name is 1-(3-bromobut-3-enyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromobut-3-enyl)-2-methylbenzene
PubChem CID24721733
Molecular FormulaC11H13Br
Molecular Weight225.13 g/mol
Exact Mass224.02
IUPAC Name1-(3-bromobut-3-enyl)-2-methylbenzene
SMILESC=C(Br)CCc1ccccc1C
InChIInChI=1S/C11H13Br/c1-9-5-3-4-6-11(9)8-7-10(2)12/h3-6H,2,7-8H2,1H3
InChIKeyWRYLQRYSPKQJFI-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1-(3,6-dimethylhept-6-enyl)-2-methylbenzene
CID 176975448
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
ethanol;2-(2-methylphenyl)ethanol
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2-[2-[2-(2-methylphenyl)ethyl]phenyl]ethanol
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CID 140700178

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobut-3-enyl)-2-methylbenzene?
The IUPAC name of 1-(3-bromobut-3-enyl)-2-methylbenzene (CID 24721733) is 1-(3-bromobut-3-enyl)-2-methylbenzene.
What is the SMILES notation for 1-(3-bromobut-3-enyl)-2-methylbenzene?
The canonical SMILES for 1-(3-bromobut-3-enyl)-2-methylbenzene is C=C(Br)CCc1ccccc1C.
What is the InChIKey of 1-(3-bromobut-3-enyl)-2-methylbenzene?
The InChIKey is WRYLQRYSPKQJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br/c1-9-5-3-4-6-11(9)8-7-10(2)12/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(3-bromobut-3-enyl)-2-methylbenzene?
1-(3-bromobut-3-enyl)-2-methylbenzene has a molecular weight of 225.13 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobut-3-enyl)-2-methylbenzene is sourced from PubChem (CID 24721733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).