1,3-dibromo-5-chlorocyclohexane

C6H9Br2Cl — CID 122583607

IUPAC1,3-dibromo-5-chlorocyclohexane
SMILESClC1CC(Br)CC(Br)C1
InChIInChI=1S/C6H9Br2Cl/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3H2
InChIKeyGNTBTKGLOAFIMS-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.30
Rot. Bonds

About 1,3-dibromo-5-chlorocyclohexane

1,3-dibromo-5-chlorocyclohexane (PubChem CID 122583607) has the molecular formula C6H9Br2Cl and a molecular weight of 276.40 g/mol. Its IUPAC name is 1,3-dibromo-5-chlorocyclohexane.

Molecular Properties

Compound Name1,3-dibromo-5-chlorocyclohexane
PubChem CID122583607
Molecular FormulaC6H9Br2Cl
Molecular Weight276.40 g/mol
Exact Mass273.88
IUPAC Name1,3-dibromo-5-chlorocyclohexane
SMILESClC1CC(Br)CC(Br)C1
InChIInChI=1S/C6H9Br2Cl/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3H2
InChIKeyGNTBTKGLOAFIMS-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-dibromo-5-chlorocyclohexane 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 1,3-dibromo-5-chlorocyclohexane?
The IUPAC name of 1,3-dibromo-5-chlorocyclohexane (CID 122583607) is 1,3-dibromo-5-chlorocyclohexane.
What is the SMILES notation for 1,3-dibromo-5-chlorocyclohexane?
The canonical SMILES for 1,3-dibromo-5-chlorocyclohexane is ClC1CC(Br)CC(Br)C1.
What is the InChIKey of 1,3-dibromo-5-chlorocyclohexane?
The InChIKey is GNTBTKGLOAFIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br2Cl/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3H2.
What are the key properties of 1,3-dibromo-5-chlorocyclohexane?
1,3-dibromo-5-chlorocyclohexane has a molecular weight of 276.40 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-chlorocyclohexane is sourced from PubChem (CID 122583607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).