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

C4H2Cl4O — CID 91118173

IUPAC1,1,1,4-tetrachlorobut-3-en-2-one
SMILESO=C(C=CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl4O/c5-2-1-3(9)4(6,7)8/h1-2H
InChIKeyHNGQOPGMEIHEGS-UHFFFAOYSA-N
MW207.87 g/mol
LogP2.68
Rot. Bonds1

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

1,1,1,4-tetrachlorobut-3-en-2-one (PubChem CID 91118173) has the molecular formula C4H2Cl4O and a molecular weight of 207.87 g/mol. Its IUPAC name is 1,1,1,4-tetrachlorobut-3-en-2-one.

Molecular Properties

Compound Name1,1,1,4-tetrachlorobut-3-en-2-one
PubChem CID91118173
Molecular FormulaC4H2Cl4O
Molecular Weight207.87 g/mol
Exact Mass205.89
IUPAC Name1,1,1,4-tetrachlorobut-3-en-2-one
SMILESO=C(C=CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl4O/c5-2-1-3(9)4(6,7)8/h1-2H
InChIKeyHNGQOPGMEIHEGS-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.87
LogP ≤ 52.68
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 1,1,1,4-tetrachlorobut-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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4-tetrachlorobut-3-en-2-one?
The IUPAC name of 1,1,1,4-tetrachlorobut-3-en-2-one (CID 91118173) is 1,1,1,4-tetrachlorobut-3-en-2-one.
What is the SMILES notation for 1,1,1,4-tetrachlorobut-3-en-2-one?
The canonical SMILES for 1,1,1,4-tetrachlorobut-3-en-2-one is O=C(C=CCl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,4-tetrachlorobut-3-en-2-one?
The InChIKey is HNGQOPGMEIHEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl4O/c5-2-1-3(9)4(6,7)8/h1-2H.
What are the key properties of 1,1,1,4-tetrachlorobut-3-en-2-one?
1,1,1,4-tetrachlorobut-3-en-2-one has a molecular weight of 207.87 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4-tetrachlorobut-3-en-2-one is sourced from PubChem (CID 91118173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).