1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene

C12H14Br2 — CID 102642227

IUPAC1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
SMILESC=CC(C)(CBr)Cc1ccccc1Br
InChIInChI=1S/C12H14Br2/c1-3-12(2,9-13)8-10-6-4-5-7-11(10)14/h3-7H,1,8-9H2,2H3
InChIKeyCWBYEECKLVXCGT-UHFFFAOYSA-N
MW318.05 g/mol
LogP4.58
Rot. Bonds4

About 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene

1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene (PubChem CID 102642227) has the molecular formula C12H14Br2 and a molecular weight of 318.05 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
PubChem CID102642227
Molecular FormulaC12H14Br2
Molecular Weight318.05 g/mol
Exact Mass315.95
IUPAC Name1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
SMILESC=CC(C)(CBr)Cc1ccccc1Br
InChIInChI=1S/C12H14Br2/c1-3-12(2,9-13)8-10-6-4-5-7-11(10)14/h3-7H,1,8-9H2,2H3
InChIKeyCWBYEECKLVXCGT-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.05
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(3-bromo-2,2-dimethylpropyl)benzene
CID 66049057
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-dimethylbenzene
CID 102642324
[1-(2-bromophenyl)-2-methylpropan-2-yl]azanium
CID 156884808
1-bromo-2-(2,2-difluoropropyl)benzene
CID 84698254
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene
CID 102642341
1,2-bis(2-bromophenyl)propan-2-amine
CID 54919156
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170
[4-(bromomethyl)-4-methylhex-5-enoxy]benzene
CID 102642192
1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene
CID 101266043
1-(2-bromophenyl)-2-phenylpropan-2-ol
CID 60798344
1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene
CID 102642000
2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene
CID 102642284

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene (CID 102642227) is 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene is C=CC(C)(CBr)Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene?
The InChIKey is CWBYEECKLVXCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2/c1-3-12(2,9-13)8-10-6-4-5-7-11(10)14/h3-7H,1,8-9H2,2H3.
What are the key properties of 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene?
1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene has a molecular weight of 318.05 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene is sourced from PubChem (CID 102642227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).