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

C7H8Cl2 — CID 20627459

IUPAC5,5-dichloro-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C7H8Cl2/c1-6-2-4-7(8,9)5-3-6/h2-4H,5H2,1H3
InChIKeyRLFVHOWXKXBMLW-UHFFFAOYSA-N
MW163.05 g/mol
LogP3.07
Rot. Bonds

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

5,5-dichloro-2-methylcyclohexa-1,3-diene (PubChem CID 20627459) has the molecular formula C7H8Cl2 and a molecular weight of 163.05 g/mol. Its IUPAC name is 5,5-dichloro-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dichloro-2-methylcyclohexa-1,3-diene
PubChem CID20627459
Molecular FormulaC7H8Cl2
Molecular Weight163.05 g/mol
Exact Mass162.00
IUPAC Name5,5-dichloro-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C7H8Cl2/c1-6-2-4-7(8,9)5-3-6/h2-4H,5H2,1H3
InChIKeyRLFVHOWXKXBMLW-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'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5,5-dichloro-2-methylcyclohexa-1,3-diene (CID 20627459) is 5,5-dichloro-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dichloro-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-dichloro-2-methylcyclohexa-1,3-diene is CC1=CCC(Cl)(Cl)C=C1.
What is the InChIKey of 5,5-dichloro-2-methylcyclohexa-1,3-diene?
The InChIKey is RLFVHOWXKXBMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2/c1-6-2-4-7(8,9)5-3-6/h2-4H,5H2,1H3.
What are the key properties of 5,5-dichloro-2-methylcyclohexa-1,3-diene?
5,5-dichloro-2-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 5,5-dichloro-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 20627459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).