2,2,4-trichlorocyclobutane-1,3-dione

C4HCl3O2 — CID 54552790

IUPAC2,2,4-trichlorocyclobutane-1,3-dione
SMILESO=C1C(Cl)C(=O)C1(Cl)Cl
InChIInChI=1S/C4HCl3O2/c5-1-2(8)4(6,7)3(1)9/h1H
InChIKeyZLCBBANAGKYTLD-UHFFFAOYSA-N
MW187.41 g/mol
LogP0.92
Rot. Bonds

About 2,2,4-trichlorocyclobutane-1,3-dione

2,2,4-trichlorocyclobutane-1,3-dione (PubChem CID 54552790) has the molecular formula C4HCl3O2 and a molecular weight of 187.41 g/mol. Its IUPAC name is 2,2,4-trichlorocyclobutane-1,3-dione.

Molecular Properties

Compound Name2,2,4-trichlorocyclobutane-1,3-dione
PubChem CID54552790
Molecular FormulaC4HCl3O2
Molecular Weight187.41 g/mol
Exact Mass185.90
IUPAC Name2,2,4-trichlorocyclobutane-1,3-dione
SMILESO=C1C(Cl)C(=O)C1(Cl)Cl
InChIInChI=1S/C4HCl3O2/c5-1-2(8)4(6,7)3(1)9/h1H
InChIKeyZLCBBANAGKYTLD-UHFFFAOYSA-N
XLogP0.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2,4-trichlorocyclobutane-1,3-dione 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 2,2,4-trichlorocyclobutane-1,3-dione?
The IUPAC name of 2,2,4-trichlorocyclobutane-1,3-dione (CID 54552790) is 2,2,4-trichlorocyclobutane-1,3-dione.
What is the SMILES notation for 2,2,4-trichlorocyclobutane-1,3-dione?
The canonical SMILES for 2,2,4-trichlorocyclobutane-1,3-dione is O=C1C(Cl)C(=O)C1(Cl)Cl.
What is the InChIKey of 2,2,4-trichlorocyclobutane-1,3-dione?
The InChIKey is ZLCBBANAGKYTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl3O2/c5-1-2(8)4(6,7)3(1)9/h1H.
What are the key properties of 2,2,4-trichlorocyclobutane-1,3-dione?
2,2,4-trichlorocyclobutane-1,3-dione has a molecular weight of 187.41 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichlorocyclobutane-1,3-dione is sourced from PubChem (CID 54552790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).