3,4-dichlorobut-3-en-2-one

C4H4Cl2O — CID 53425137

IUPAC3,4-dichlorobut-3-en-2-one
SMILESCC(=O)C(Cl)=CCl
InChIInChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3
InChIKeyOSHAOHOGGBLDCB-UHFFFAOYSA-N
MW138.98 g/mol
LogP1.89
Rot. Bonds1

About 3,4-dichlorobut-3-en-2-one

3,4-dichlorobut-3-en-2-one (PubChem CID 53425137) has the molecular formula C4H4Cl2O and a molecular weight of 138.98 g/mol. Its IUPAC name is 3,4-dichlorobut-3-en-2-one.

Molecular Properties

Compound Name3,4-dichlorobut-3-en-2-one
PubChem CID53425137
Molecular FormulaC4H4Cl2O
Molecular Weight138.98 g/mol
Exact Mass137.96
IUPAC Name3,4-dichlorobut-3-en-2-one
SMILESCC(=O)C(Cl)=CCl
InChIInChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3
InChIKeyOSHAOHOGGBLDCB-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorobut-3-en-2-one?
The IUPAC name of 3,4-dichlorobut-3-en-2-one (CID 53425137) is 3,4-dichlorobut-3-en-2-one.
What is the SMILES notation for 3,4-dichlorobut-3-en-2-one?
The canonical SMILES for 3,4-dichlorobut-3-en-2-one is CC(=O)C(Cl)=CCl.
What is the InChIKey of 3,4-dichlorobut-3-en-2-one?
The InChIKey is OSHAOHOGGBLDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O/c1-3(7)4(6)2-5/h2H,1H3.
What are the key properties of 3,4-dichlorobut-3-en-2-one?
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 3,4-dichlorobut-3-en-2-one is sourced from PubChem (CID 53425137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).