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

C9H11Cl3 — CID 70400329

IUPAC1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene
SMILESCC1=C(Cl)CC(C)(Cl)C(C)=C1Cl
InChIInChI=1S/C9H11Cl3/c1-5-7(10)4-9(3,12)6(2)8(5)11/h4H2,1-3H3
InChIKeyBEWRZJNULHNRPQ-UHFFFAOYSA-N
MW225.55 g/mol
LogP4.41
Rot. Bonds

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

1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene (PubChem CID 70400329) has the molecular formula C9H11Cl3 and a molecular weight of 225.55 g/mol. Its IUPAC name is 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene
PubChem CID70400329
Molecular FormulaC9H11Cl3
Molecular Weight225.55 g/mol
Exact Mass223.99
IUPAC Name1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene
SMILESCC1=C(Cl)CC(C)(Cl)C(C)=C1Cl
InChIInChI=1S/C9H11Cl3/c1-5-7(10)4-9(3,12)6(2)8(5)11/h4H2,1-3H3
InChIKeyBEWRZJNULHNRPQ-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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-2,4,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene (CID 70400329) is 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene is CC1=C(Cl)CC(C)(Cl)C(C)=C1Cl.
What is the InChIKey of 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene?
The InChIKey is BEWRZJNULHNRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3/c1-5-7(10)4-9(3,12)6(2)8(5)11/h4H2,1-3H3.
What are the key properties of 1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene?
1,3,5-trichloro-2,4,5-trimethylcyclohexa-1,3-diene has a molecular weight of 225.55 g/mol, XLogP of 4.41, 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-2,4,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70400329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).