2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene

C12H13BrCl2 — CID 102642341

IUPAC2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene
SMILESC=CC(C)(CBr)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13BrCl2/c1-3-12(2,8-13)7-9-6-10(14)4-5-11(9)15/h3-6H,1,7-8H2,2H3
InChIKeySINJMARBUGJSHJ-UHFFFAOYSA-N
MW308.05 g/mol
LogP5.12
Rot. Bonds4

About 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene

2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene (PubChem CID 102642341) has the molecular formula C12H13BrCl2 and a molecular weight of 308.05 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene
PubChem CID102642341
Molecular FormulaC12H13BrCl2
Molecular Weight308.05 g/mol
Exact Mass305.96
IUPAC Name2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene
SMILESC=CC(C)(CBr)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13BrCl2/c1-3-12(2,8-13)7-9-6-10(14)4-5-11(9)15/h3-6H,1,7-8H2,2H3
InChIKeySINJMARBUGJSHJ-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.05
LogP ≤ 55.12
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

2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine
CID 102640703
2-(3-bromo-2,2-dimethylpropyl)-1,4-dichlorobenzene
CID 66048184
2-[2-(bromomethyl)-2-methylbutyl]-1,4-dichlorobenzene
CID 66050273
1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
CID 102642227
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641300
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170
2-[(2,4-dichlorophenyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
CID 102640971
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-difluorobenzene
CID 102642184
2-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1,4-dichlorobenzene
CID 79443813
2-(4-bromophenyl)-1-(2,5-dichlorophenyl)propan-2-amine
CID 65316676
1-(2,5-dichlorophenyl)-2-(2,5-dimethylphenyl)propan-2-ol
CID 65316614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene (CID 102642341) is 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene is C=CC(C)(CBr)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene?
The InChIKey is SINJMARBUGJSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2/c1-3-12(2,8-13)7-9-6-10(14)4-5-11(9)15/h3-6H,1,7-8H2,2H3.
What are the key properties of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene?
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene has a molecular weight of 308.05 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene is sourced from PubChem (CID 102642341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).