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

C4H3Cl3O — CID 12539069

IUPAC1,4,4-trichlorobut-3-en-2-one
SMILESC(C(=O)C=C(Cl)Cl)Cl
InChIInChI=1S/C4H3Cl3O/c5-2-3(8)1-4(6)7/h1H,2H2
InChIKeyCQUCSVSWHNTHNK-UHFFFAOYSA-N
MW173.42 g/mol
LogP2.30
Rot. Bonds2

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

1,4,4-Trichlorobut-3-en-2-one (PubChem CID 12539069) has the molecular formula C4H3Cl3O and a molecular weight of 173.42 g/mol. Its IUPAC name is 1,4,4-trichlorobut-3-en-2-one.

Molecular Properties

Compound Name1,4,4-Trichlorobut-3-en-2-one
PubChem CID12539069
Molecular FormulaC4H3Cl3O
Molecular Weight173.42 g/mol
Exact Mass171.92
IUPAC Name1,4,4-trichlorobut-3-en-2-one
SMILESC(C(=O)C=C(Cl)Cl)Cl
InChIInChI=1S/C4H3Cl3O/c5-2-3(8)1-4(6)7/h1H,2H2
InChIKeyCQUCSVSWHNTHNK-UHFFFAOYSA-N
XLogP2.30
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity114

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.42
LogP ≤ 52.30
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'}

Analyze 1,4,4-Trichlorobut-3-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(3E)-1,4-dichlorobut-3-en-2-one
CID 11412426
1,1,1,4,4-Pentachloro-3-buten-2-one
CID 24977614
Dichloromethyl 2,2-di-chlorovinyl ketone
CID 12813409
2,2-Dichlorovinyl 1-chloroethyl ketone
CID 53243677
(E)-1,1,4-trichlorobut-3-en-2-one
CID 12086479
1,1,3,4,4-Pentachlorobut-3-en-2-one
CID 14093179
(Trichloromethyl)vinyl ketone
CID 18667884
Dichloro vinyl ketone
CID 20236245
1,4-Dichloro-1-buten-3-one
CID 53421801
1,2-Dichlorovinyl ketone
CID 53737656
1,1,4-Trichlorobut-3-en-2-one
CID 71414817
Dichloromethyl 1,2-dichlorovinyl ketone
CID 91075167

Frequently Asked Questions

What is the IUPAC name of 1,4,4-Trichlorobut-3-en-2-one?
The IUPAC name of 1,4,4-Trichlorobut-3-en-2-one (CID 12539069) is 1,4,4-trichlorobut-3-en-2-one.
What is the SMILES notation for 1,4,4-Trichlorobut-3-en-2-one?
The canonical SMILES for 1,4,4-Trichlorobut-3-en-2-one is C(C(=O)C=C(Cl)Cl)Cl.
What is the InChIKey of 1,4,4-Trichlorobut-3-en-2-one?
The InChIKey is CQUCSVSWHNTHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O/c5-2-3(8)1-4(6)7/h1H,2H2.
What are the key properties of 1,4,4-Trichlorobut-3-en-2-one?
1,4,4-Trichlorobut-3-en-2-one has a molecular weight of 173.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-Trichlorobut-3-en-2-one is sourced from PubChem (CID 12539069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).