1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene

C9H11Cl3 — CID 19098758

IUPAC1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene
SMILESCC1=C(Cl)C(C)C(Cl)=CC1(C)Cl
InChIInChI=1S/C9H11Cl3/c1-5-7(10)4-9(3,12)6(2)8(5)11/h4-5H,1-3H3
InChIKeyJQJPOQFOONLUEP-UHFFFAOYSA-N
MW225.55 g/mol
LogP4.27
Rot. Bonds

About 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene

1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene (PubChem CID 19098758) has the molecular formula C9H11Cl3 and a molecular weight of 225.55 g/mol. Its IUPAC name is 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene
PubChem CID19098758
Molecular FormulaC9H11Cl3
Molecular Weight225.55 g/mol
Exact Mass223.99
IUPAC Name1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene
SMILESCC1=C(Cl)C(C)C(Cl)=CC1(C)Cl
InChIInChI=1S/C9H11Cl3/c1-5-7(10)4-9(3,12)6(2)8(5)11/h4-5H,1-3H3
InChIKeyJQJPOQFOONLUEP-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.55
LogP ≤ 54.27
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 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene?
The IUPAC name of 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene (CID 19098758) is 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene.
What is the SMILES notation for 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene?
The canonical SMILES for 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene is CC1=C(Cl)C(C)C(Cl)=CC1(C)Cl.
What is the InChIKey of 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene?
The InChIKey is JQJPOQFOONLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3/c1-5-7(10)4-9(3,12)6(2)8(5)11/h4-5H,1-3H3.
What are the key properties of 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene?
1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene has a molecular weight of 225.55 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2,3,6-trimethylcyclohexa-1,4-diene is sourced from PubChem (CID 19098758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).