2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene

C9H4Br2Cl6 — CID 165344183

IUPAC2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene
SMILESClC1=C(Cl)C2(Cl)C(CBr)=C(CBr)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Br2Cl6/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h1-2H2
InChIKeySDQLUEIYSYFCIC-UHFFFAOYSA-N
MW484.66 g/mol
LogP5.92
Rot. Bonds2

About 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene

2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene (PubChem CID 165344183) has the molecular formula C9H4Br2Cl6 and a molecular weight of 484.66 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene
PubChem CID165344183
Molecular FormulaC9H4Br2Cl6
Molecular Weight484.66 g/mol
Exact Mass479.68
IUPAC Name2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene
SMILESClC1=C(Cl)C2(Cl)C(CBr)=C(CBr)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Br2Cl6/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h1-2H2
InChIKeySDQLUEIYSYFCIC-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.92
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'}

Analyze 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene 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 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene (CID 165344183) is 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene is ClC1=C(Cl)C2(Cl)C(CBr)=C(CBr)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is SDQLUEIYSYFCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2Cl6/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h1-2H2.
What are the key properties of 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene?
2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 484.66 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 165344183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).