5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene

C8H10Cl2 — CID 141130315

IUPAC5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene
SMILESCC1=C(C)CC(Cl)(Cl)C=C1
InChIInChI=1S/C8H10Cl2/c1-6-3-4-8(9,10)5-7(6)2/h3-4H,5H2,1-2H3
InChIKeyKQNJVRLDSGHMLL-UHFFFAOYSA-N
MW177.07 g/mol
LogP3.46
Rot. Bonds

About 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene

5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene (PubChem CID 141130315) has the molecular formula C8H10Cl2 and a molecular weight of 177.07 g/mol. Its IUPAC name is 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene
PubChem CID141130315
Molecular FormulaC8H10Cl2
Molecular Weight177.07 g/mol
Exact Mass176.02
IUPAC Name5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene
SMILESCC1=C(C)CC(Cl)(Cl)C=C1
InChIInChI=1S/C8H10Cl2/c1-6-3-4-8(9,10)5-7(6)2/h3-4H,5H2,1-2H3
InChIKeyKQNJVRLDSGHMLL-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,5-dichloro-1,2-dimethylcyclohexa-1,3-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 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene (CID 141130315) is 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene is CC1=C(C)CC(Cl)(Cl)C=C1.
What is the InChIKey of 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene?
The InChIKey is KQNJVRLDSGHMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2/c1-6-3-4-8(9,10)5-7(6)2/h3-4H,5H2,1-2H3.
What are the key properties of 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene?
5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene has a molecular weight of 177.07 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-1,2-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141130315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).