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

C7H8Cl2 — CID 66643291

IUPAC2,5-dichloro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C7H8Cl2/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyOPNQJIWBFJUXNO-UHFFFAOYSA-N
MW163.05 g/mol
LogP3.07
Rot. Bonds

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

2,5-dichloro-5-methylcyclohexa-1,3-diene (PubChem CID 66643291) has the molecular formula C7H8Cl2 and a molecular weight of 163.05 g/mol. Its IUPAC name is 2,5-dichloro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-5-methylcyclohexa-1,3-diene
PubChem CID66643291
Molecular FormulaC7H8Cl2
Molecular Weight163.05 g/mol
Exact Mass162.00
IUPAC Name2,5-dichloro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C7H8Cl2/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyOPNQJIWBFJUXNO-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.05
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-5-methylcyclohexa-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 2,5-dichloro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-5-methylcyclohexa-1,3-diene (CID 66643291) is 2,5-dichloro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-5-methylcyclohexa-1,3-diene is CC1(Cl)C=CC(Cl)=CC1.
What is the InChIKey of 2,5-dichloro-5-methylcyclohexa-1,3-diene?
The InChIKey is OPNQJIWBFJUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 2,5-dichloro-5-methylcyclohexa-1,3-diene?
2,5-dichloro-5-methylcyclohexa-1,3-diene has a molecular weight of 163.05 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 66643291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).