3,3-dichloro-6-methylcyclohexa-1,4-diene

C7H8Cl2 — CID 22475706

IUPAC3,3-dichloro-6-methylcyclohexa-1,4-diene
SMILESCC1C=CC(Cl)(Cl)C=C1
InChIInChI=1S/C7H8Cl2/c1-6-2-4-7(8,9)5-3-6/h2-6H,1H3
InChIKeyWMEDXKMVJNLVBH-UHFFFAOYSA-N
MW163.05 g/mol
LogP2.92
Rot. Bonds

About 3,3-dichloro-6-methylcyclohexa-1,4-diene

3,3-dichloro-6-methylcyclohexa-1,4-diene (PubChem CID 22475706) has the molecular formula C7H8Cl2 and a molecular weight of 163.05 g/mol. Its IUPAC name is 3,3-dichloro-6-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-dichloro-6-methylcyclohexa-1,4-diene
PubChem CID22475706
Molecular FormulaC7H8Cl2
Molecular Weight163.05 g/mol
Exact Mass162.00
IUPAC Name3,3-dichloro-6-methylcyclohexa-1,4-diene
SMILESCC1C=CC(Cl)(Cl)C=C1
InChIInChI=1S/C7H8Cl2/c1-6-2-4-7(8,9)5-3-6/h2-6H,1H3
InChIKeyWMEDXKMVJNLVBH-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-6-methylcyclohexa-1,4-diene?
The IUPAC name of 3,3-dichloro-6-methylcyclohexa-1,4-diene (CID 22475706) is 3,3-dichloro-6-methylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3-dichloro-6-methylcyclohexa-1,4-diene?
The canonical SMILES for 3,3-dichloro-6-methylcyclohexa-1,4-diene is CC1C=CC(Cl)(Cl)C=C1.
What is the InChIKey of 3,3-dichloro-6-methylcyclohexa-1,4-diene?
The InChIKey is WMEDXKMVJNLVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2/c1-6-2-4-7(8,9)5-3-6/h2-6H,1H3.
What are the key properties of 3,3-dichloro-6-methylcyclohexa-1,4-diene?
3,3-dichloro-6-methylcyclohexa-1,4-diene has a molecular weight of 163.05 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-6-methylcyclohexa-1,4-diene is sourced from PubChem (CID 22475706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).