2,5,6-trichloro-5-methylcyclohexa-1,3-diene

C7H7Cl3 — CID 66643207

IUPAC2,5,6-trichloro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Cl)=CC1Cl
InChIInChI=1S/C7H7Cl3/c1-7(10)3-2-5(8)4-6(7)9/h2-4,6H,1H3
InChIKeyYWWOHROKOFWJSP-UHFFFAOYSA-N
MW197.49 g/mol
LogP3.28
Rot. Bonds

About 2,5,6-trichloro-5-methylcyclohexa-1,3-diene

2,5,6-trichloro-5-methylcyclohexa-1,3-diene (PubChem CID 66643207) has the molecular formula C7H7Cl3 and a molecular weight of 197.49 g/mol. Its IUPAC name is 2,5,6-trichloro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5,6-trichloro-5-methylcyclohexa-1,3-diene
PubChem CID66643207
Molecular FormulaC7H7Cl3
Molecular Weight197.49 g/mol
Exact Mass195.96
IUPAC Name2,5,6-trichloro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Cl)=CC1Cl
InChIInChI=1S/C7H7Cl3/c1-7(10)3-2-5(8)4-6(7)9/h2-4,6H,1H3
InChIKeyYWWOHROKOFWJSP-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.49
LogP ≤ 53.28
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 2,5,6-trichloro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2,5,6-trichloro-5-methylcyclohexa-1,3-diene (CID 66643207) is 2,5,6-trichloro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5,6-trichloro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2,5,6-trichloro-5-methylcyclohexa-1,3-diene is CC1(Cl)C=CC(Cl)=CC1Cl.
What is the InChIKey of 2,5,6-trichloro-5-methylcyclohexa-1,3-diene?
The InChIKey is YWWOHROKOFWJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3/c1-7(10)3-2-5(8)4-6(7)9/h2-4,6H,1H3.
What are the key properties of 2,5,6-trichloro-5-methylcyclohexa-1,3-diene?
2,5,6-trichloro-5-methylcyclohexa-1,3-diene has a molecular weight of 197.49 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 66643207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).