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

C9H11Cl3 — CID 70398610

IUPAC1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)=C(Cl)C(C)(Cl)C1Cl
InChIInChI=1S/C9H11Cl3/c1-5-4-6(2)8(11)9(3,12)7(5)10/h4,7H,1-3H3
InChIKeySVTSDWSPMRLXKS-UHFFFAOYSA-N
MW225.55 g/mol
LogP4.06
Rot. Bonds

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

1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene (PubChem CID 70398610) has the molecular formula C9H11Cl3 and a molecular weight of 225.55 g/mol. Its IUPAC name is 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene
PubChem CID70398610
Molecular FormulaC9H11Cl3
Molecular Weight225.55 g/mol
Exact Mass223.99
IUPAC Name1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)=C(Cl)C(C)(Cl)C1Cl
InChIInChI=1S/C9H11Cl3/c1-5-4-6(2)8(11)9(3,12)7(5)10/h4,7H,1-3H3
InChIKeySVTSDWSPMRLXKS-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene (CID 70398610) is 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene is CC1=CC(C)=C(Cl)C(C)(Cl)C1Cl.
What is the InChIKey of 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene?
The InChIKey is SVTSDWSPMRLXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3/c1-5-4-6(2)8(11)9(3,12)7(5)10/h4,7H,1-3H3.
What are the key properties of 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene?
1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene has a molecular weight of 225.55 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trichloro-2,4,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).