1,4-dibromo-2-methylbenzene

C7H6Br2 — CID 12006

IUPAC1,4-dibromo-2-methylbenzene
SMILESCc1cc(Br)ccc1Br
InChIInChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKeyQKEZTJYRBHOKHH-UHFFFAOYSA-N
MW249.93 g/mol
LogP3.52
Rot. Bonds

About 1,4-dibromo-2-methylbenzene

1,4-dibromo-2-methylbenzene (PubChem CID 12006) has the molecular formula C7H6Br2 and a molecular weight of 249.93 g/mol. Its IUPAC name is 1,4-dibromo-2-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-methylbenzene
PubChem CID12006
Molecular FormulaC7H6Br2
Molecular Weight249.93 g/mol
Exact Mass247.88
IUPAC Name1,4-dibromo-2-methylbenzene
SMILESCc1cc(Br)ccc1Br
InChIInChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKeyQKEZTJYRBHOKHH-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.93
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,4-dibromo-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-methylbenzene?
The IUPAC name of 1,4-dibromo-2-methylbenzene (CID 12006) is 1,4-dibromo-2-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-methylbenzene is Cc1cc(Br)ccc1Br.
What is the InChIKey of 1,4-dibromo-2-methylbenzene?
The InChIKey is QKEZTJYRBHOKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3.
What are the key properties of 1,4-dibromo-2-methylbenzene?
1,4-dibromo-2-methylbenzene has a molecular weight of 249.93 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-methylbenzene is sourced from PubChem (CID 12006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).