1,2,3-trichlorocyclohexa-1,3-diene

C6H5Cl3 — CID 21482673

IUPAC1,2,3-trichlorocyclohexa-1,3-diene
SMILESClC1=CCCC(Cl)=C1Cl
InChIInChI=1S/C6H5Cl3/c7-4-2-1-3-5(8)6(4)9/h2H,1,3H2
InChIKeyPHFAQEQTMMESRG-UHFFFAOYSA-N
MW183.47 g/mol
LogP3.59
Rot. Bonds

About 1,2,3-trichlorocyclohexa-1,3-diene

1,2,3-trichlorocyclohexa-1,3-diene (PubChem CID 21482673) has the molecular formula C6H5Cl3 and a molecular weight of 183.47 g/mol. Its IUPAC name is 1,2,3-trichlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,3-trichlorocyclohexa-1,3-diene
PubChem CID21482673
Molecular FormulaC6H5Cl3
Molecular Weight183.47 g/mol
Exact Mass181.95
IUPAC Name1,2,3-trichlorocyclohexa-1,3-diene
SMILESClC1=CCCC(Cl)=C1Cl
InChIInChI=1S/C6H5Cl3/c7-4-2-1-3-5(8)6(4)9/h2H,1,3H2
InChIKeyPHFAQEQTMMESRG-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3-trichlorocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichlorocyclohexa-1,3-diene?
The IUPAC name of 1,2,3-trichlorocyclohexa-1,3-diene (CID 21482673) is 1,2,3-trichlorocyclohexa-1,3-diene.
What is the SMILES notation for 1,2,3-trichlorocyclohexa-1,3-diene?
The canonical SMILES for 1,2,3-trichlorocyclohexa-1,3-diene is ClC1=CCCC(Cl)=C1Cl.
What is the InChIKey of 1,2,3-trichlorocyclohexa-1,3-diene?
The InChIKey is PHFAQEQTMMESRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3/c7-4-2-1-3-5(8)6(4)9/h2H,1,3H2.
What are the key properties of 1,2,3-trichlorocyclohexa-1,3-diene?
1,2,3-trichlorocyclohexa-1,3-diene has a molecular weight of 183.47 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichlorocyclohexa-1,3-diene is sourced from PubChem (CID 21482673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).