1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene

C14H11Br5 — CID 158762510

IUPAC1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene
SMILESBrCc1cc(Br)ccc1Br.Cc1cc(Br)ccc1Br
InChIInChI=1S/C7H5Br3.C7H6Br2/c8-4-5-3-6(9)1-2-7(5)10;1-5-4-6(8)2-3-7(5)9/h1-3H,4H2;2-4H,1H3
InChIKeyIOVSTAYROYTRKL-UHFFFAOYSA-N
MW578.76 g/mol
LogP7.63
Rot. Bonds1

About 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene

1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene (PubChem CID 158762510) has the molecular formula C14H11Br5 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene
PubChem CID158762510
Molecular FormulaC14H11Br5
Molecular Weight578.76 g/mol
Exact Mass573.68
IUPAC Name1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene
SMILESBrCc1cc(Br)ccc1Br.Cc1cc(Br)ccc1Br
InChIInChI=1S/C7H5Br3.C7H6Br2/c8-4-5-3-6(9)1-2-7(5)10;1-5-4-6(8)2-3-7(5)9/h1-3H,4H2;2-4H,1H3
InChIKeyIOVSTAYROYTRKL-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromophenyl)propan-2-amine
CID 84739331
4-bromo-2-(bromomethyl)-6-methylaniline
CID 154137696
1-bromo-2-(bromomethyl)-4-chlorobenzene
CID 11846505
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
2-(5-bromo-2-fluorophenyl)-1-(4-bromo-3-methylphenyl)ethanamine
CID 115839764
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-bromo-3-methylphenyl)methanamine
CID 66472819
1,4-dibromo-2,5-bis(bromomethyl)benzene
CID 640222
1-bromo-3-(2,5-dibromophenyl)propan-2-one
CID 130837160
(5-bromo-2-methylphenyl)methyl-trichlorosilane
CID 69461549
4-bromo-2-(bromomethyl)-1-(chloromethyl)benzene
CID 90107482
1,4-dibromo-2-[(Z)-2-methylpent-3-enyl]benzene
CID 83925856
4-bromo-1-(ethoxymethyl)-2-methylbenzene
CID 117219809

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene?
The IUPAC name of 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene (CID 158762510) is 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene is BrCc1cc(Br)ccc1Br.Cc1cc(Br)ccc1Br.
What is the InChIKey of 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene?
The InChIKey is IOVSTAYROYTRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br3.C7H6Br2/c8-4-5-3-6(9)1-2-7(5)10;1-5-4-6(8)2-3-7(5)9/h1-3H,4H2;2-4H,1H3.
What are the key properties of 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene?
1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene has a molecular weight of 578.76 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(bromomethyl)benzene;1,4-dibromo-2-methylbenzene is sourced from PubChem (CID 158762510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).