4,5,5-trichlorofuran-2-one

C4HCl3O2 — CID 15709254

IUPAC4,5,5-trichlorofuran-2-one
SMILESO=C1C=C(Cl)C(Cl)(Cl)O1
InChIInChI=1S/C4HCl3O2/c5-2-1-3(8)9-4(2,6)7/h1H
InChIKeyYOIMHYLCLHLPCH-UHFFFAOYSA-N
MW187.41 g/mol
LogP1.80
Rot. Bonds

About 4,5,5-trichlorofuran-2-one

4,5,5-trichlorofuran-2-one (PubChem CID 15709254) has the molecular formula C4HCl3O2 and a molecular weight of 187.41 g/mol. Its IUPAC name is 4,5,5-trichlorofuran-2-one.

Molecular Properties

Compound Name4,5,5-trichlorofuran-2-one
PubChem CID15709254
Molecular FormulaC4HCl3O2
Molecular Weight187.41 g/mol
Exact Mass185.90
IUPAC Name4,5,5-trichlorofuran-2-one
SMILESO=C1C=C(Cl)C(Cl)(Cl)O1
InChIInChI=1S/C4HCl3O2/c5-2-1-3(8)9-4(2,6)7/h1H
InChIKeyYOIMHYLCLHLPCH-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,5,5-trichlorofuran-2-one?
The IUPAC name of 4,5,5-trichlorofuran-2-one (CID 15709254) is 4,5,5-trichlorofuran-2-one.
What is the SMILES notation for 4,5,5-trichlorofuran-2-one?
The canonical SMILES for 4,5,5-trichlorofuran-2-one is O=C1C=C(Cl)C(Cl)(Cl)O1.
What is the InChIKey of 4,5,5-trichlorofuran-2-one?
The InChIKey is YOIMHYLCLHLPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl3O2/c5-2-1-3(8)9-4(2,6)7/h1H.
What are the key properties of 4,5,5-trichlorofuran-2-one?
4,5,5-trichlorofuran-2-one has a molecular weight of 187.41 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trichlorofuran-2-one is sourced from PubChem (CID 15709254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).