3,6-dichlorohexa-1,3,4-triene

C6H6Cl2 — CID 55302771

IUPAC3,6-dichlorohexa-1,3,4-triene
SMILESC=CC(Cl)=C=CCCl
InChIInChI=1S/C6H6Cl2/c1-2-6(8)4-3-5-7/h2-3H,1,5H2
InChIKeyRFZIORNQTGBPRS-UHFFFAOYSA-N
MW149.02 g/mol
LogP2.69
Rot. Bonds2

About 3,6-dichlorohexa-1,3,4-triene

3,6-dichlorohexa-1,3,4-triene (PubChem CID 55302771) has the molecular formula C6H6Cl2 and a molecular weight of 149.02 g/mol. Its IUPAC name is 3,6-dichlorohexa-1,3,4-triene.

Molecular Properties

Compound Name3,6-dichlorohexa-1,3,4-triene
PubChem CID55302771
Molecular FormulaC6H6Cl2
Molecular Weight149.02 g/mol
Exact Mass147.98
IUPAC Name3,6-dichlorohexa-1,3,4-triene
SMILESC=CC(Cl)=C=CCCl
InChIInChI=1S/C6H6Cl2/c1-2-6(8)4-3-5-7/h2-3H,1,5H2
InChIKeyRFZIORNQTGBPRS-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.02
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6-dichlorohexa-1,3,4-triene 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 3,6-dichlorohexa-1,3,4-triene?
The IUPAC name of 3,6-dichlorohexa-1,3,4-triene (CID 55302771) is 3,6-dichlorohexa-1,3,4-triene.
What is the SMILES notation for 3,6-dichlorohexa-1,3,4-triene?
The canonical SMILES for 3,6-dichlorohexa-1,3,4-triene is C=CC(Cl)=C=CCCl.
What is the InChIKey of 3,6-dichlorohexa-1,3,4-triene?
The InChIKey is RFZIORNQTGBPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2/c1-2-6(8)4-3-5-7/h2-3H,1,5H2.
What are the key properties of 3,6-dichlorohexa-1,3,4-triene?
3,6-dichlorohexa-1,3,4-triene has a molecular weight of 149.02 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichlorohexa-1,3,4-triene is sourced from PubChem (CID 55302771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).