1,1,4-trichlorobut-3-en-2-one

C4H3Cl3O — CID 71414817

IUPAC1,1,4-trichlorobut-3-en-2-one
SMILESO=C(C=CCl)C(Cl)Cl
InChIInChI=1S/C4H3Cl3O/c5-2-1-3(8)4(6)7/h1-2,4H
InChIKeyPVTFYUFIJCGAKB-UHFFFAOYSA-N
MW173.43 g/mol
LogP2.11
Rot. Bonds2

About 1,1,4-trichlorobut-3-en-2-one

1,1,4-trichlorobut-3-en-2-one (PubChem CID 71414817) has the molecular formula C4H3Cl3O and a molecular weight of 173.43 g/mol. Its IUPAC name is 1,1,4-trichlorobut-3-en-2-one.

Molecular Properties

Compound Name1,1,4-trichlorobut-3-en-2-one
PubChem CID71414817
Molecular FormulaC4H3Cl3O
Molecular Weight173.43 g/mol
Exact Mass171.92
IUPAC Name1,1,4-trichlorobut-3-en-2-one
SMILESO=C(C=CCl)C(Cl)Cl
InChIInChI=1S/C4H3Cl3O/c5-2-1-3(8)4(6)7/h1-2,4H
InChIKeyPVTFYUFIJCGAKB-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trichlorobut-3-en-2-one?
The IUPAC name of 1,1,4-trichlorobut-3-en-2-one (CID 71414817) is 1,1,4-trichlorobut-3-en-2-one.
What is the SMILES notation for 1,1,4-trichlorobut-3-en-2-one?
The canonical SMILES for 1,1,4-trichlorobut-3-en-2-one is O=C(C=CCl)C(Cl)Cl.
What is the InChIKey of 1,1,4-trichlorobut-3-en-2-one?
The InChIKey is PVTFYUFIJCGAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O/c5-2-1-3(8)4(6)7/h1-2,4H.
What are the key properties of 1,1,4-trichlorobut-3-en-2-one?
1,1,4-trichlorobut-3-en-2-one has a molecular weight of 173.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichlorobut-3-en-2-one is sourced from PubChem (CID 71414817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).