2,4,4-trichlorocyclobut-2-en-1-one

C4HCl3O — CID 57281150

IUPAC2,4,4-trichlorocyclobut-2-en-1-one
SMILESO=C1C(Cl)=CC1(Cl)Cl
InChIInChI=1S/C4HCl3O/c5-2-1-4(6,7)3(2)8/h1H
InChIKeyPLPNADSKKSRCOS-UHFFFAOYSA-N
MW171.41 g/mol
LogP1.87
Rot. Bonds

About 2,4,4-trichlorocyclobut-2-en-1-one

2,4,4-trichlorocyclobut-2-en-1-one (PubChem CID 57281150) has the molecular formula C4HCl3O and a molecular weight of 171.41 g/mol. Its IUPAC name is 2,4,4-trichlorocyclobut-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trichlorocyclobut-2-en-1-one
PubChem CID57281150
Molecular FormulaC4HCl3O
Molecular Weight171.41 g/mol
Exact Mass169.91
IUPAC Name2,4,4-trichlorocyclobut-2-en-1-one
SMILESO=C1C(Cl)=CC1(Cl)Cl
InChIInChI=1S/C4HCl3O/c5-2-1-4(6,7)3(2)8/h1H
InChIKeyPLPNADSKKSRCOS-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,4,4-trichlorocyclobut-2-en-1-one?
The IUPAC name of 2,4,4-trichlorocyclobut-2-en-1-one (CID 57281150) is 2,4,4-trichlorocyclobut-2-en-1-one.
What is the SMILES notation for 2,4,4-trichlorocyclobut-2-en-1-one?
The canonical SMILES for 2,4,4-trichlorocyclobut-2-en-1-one is O=C1C(Cl)=CC1(Cl)Cl.
What is the InChIKey of 2,4,4-trichlorocyclobut-2-en-1-one?
The InChIKey is PLPNADSKKSRCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl3O/c5-2-1-4(6,7)3(2)8/h1H.
What are the key properties of 2,4,4-trichlorocyclobut-2-en-1-one?
2,4,4-trichlorocyclobut-2-en-1-one has a molecular weight of 171.41 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trichlorocyclobut-2-en-1-one is sourced from PubChem (CID 57281150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).