(Z)-3,4-dichlorobut-3-en-2-one

C4H4Cl2O — CID 15587944

IUPAC(Z)-3,4-dichlorobut-3-en-2-one
SMILESCC(=O)/C(Cl)=C/Cl
InChIInChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2-
InChIKeyOSHAOHOGGBLDCB-RQOWECAXSA-N
MW138.98 g/mol
LogP1.89
Rot. Bonds1

About (Z)-3,4-dichlorobut-3-en-2-one

(Z)-3,4-dichlorobut-3-en-2-one (PubChem CID 15587944) has the molecular formula C4H4Cl2O and a molecular weight of 138.98 g/mol. Its IUPAC name is (Z)-3,4-dichlorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3,4-dichlorobut-3-en-2-one
PubChem CID15587944
Molecular FormulaC4H4Cl2O
Molecular Weight138.98 g/mol
Exact Mass137.96
IUPAC Name(Z)-3,4-dichlorobut-3-en-2-one
SMILESCC(=O)/C(Cl)=C/Cl
InChIInChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2-
InChIKeyOSHAOHOGGBLDCB-RQOWECAXSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.98
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3,4-dichlorobut-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

1-Chlorobut-3-en-2-one
CID 11829379
(3E)-1,4-dichlorobut-3-en-2-one
CID 11412426
3,4-Dichlorobut-3-en-2-one
CID 53425137
3-Chloro-3-buten-2-one
CID 12693
2,2-Dichlorovinyl 1-chloroethyl ketone
CID 53243677
Dichloro vinyl ketone
CID 20236245
1,4-Dichloro-1-buten-3-one
CID 53421801
alpha-Chlorovinyl ketone
CID 53652531
1,2-Dichlorovinyl ketone
CID 53737656
Dichloromethyl 1,2-dichlorovinyl ketone
CID 91075167
(E)-1,1,3,4-tetrachlorobut-3-en-2-one
CID 87197692
1,2-Dichloropent-1-en-3-one
CID 12157115

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dichlorobut-3-en-2-one?
The IUPAC name of (Z)-3,4-dichlorobut-3-en-2-one (CID 15587944) is (Z)-3,4-dichlorobut-3-en-2-one.
What is the SMILES notation for (Z)-3,4-dichlorobut-3-en-2-one?
The canonical SMILES for (Z)-3,4-dichlorobut-3-en-2-one is CC(=O)/C(Cl)=C/Cl.
What is the InChIKey of (Z)-3,4-dichlorobut-3-en-2-one?
The InChIKey is OSHAOHOGGBLDCB-RQOWECAXSA-N. The full InChI is InChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2-.
What are the key properties of (Z)-3,4-dichlorobut-3-en-2-one?
(Z)-3,4-dichlorobut-3-en-2-one has a molecular weight of 138.98 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dichlorobut-3-en-2-one is sourced from PubChem (CID 15587944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).