(E)-2-chlorobut-2-enoyl chloride

C4H4Cl2O — CID 21219644

IUPAC(E)-2-chlorobut-2-enoyl chloride
SMILESC/C=C(/Cl)C(=O)Cl
InChIInChI=1S/C4H4Cl2O/c1-2-3(5)4(6)7/h2H,1H3/b3-2+
InChIKeyIAMALOVTVCLUKP-NSCUHMNNSA-N
MW138.98 g/mol
LogP1.89
Rot. Bonds1

About (E)-2-chlorobut-2-enoyl chloride

(E)-2-chlorobut-2-enoyl chloride (PubChem CID 21219644) has the molecular formula C4H4Cl2O and a molecular weight of 138.98 g/mol. Its IUPAC name is (E)-2-chlorobut-2-enoyl chloride.

Molecular Properties

Compound Name(E)-2-chlorobut-2-enoyl chloride
PubChem CID21219644
Molecular FormulaC4H4Cl2O
Molecular Weight138.98 g/mol
Exact Mass137.96
IUPAC Name(E)-2-chlorobut-2-enoyl chloride
SMILESC/C=C(/Cl)C(=O)Cl
InChIInChI=1S/C4H4Cl2O/c1-2-3(5)4(6)7/h2H,1H3/b3-2+
InChIKeyIAMALOVTVCLUKP-NSCUHMNNSA-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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-chlorobut-2-enoyl chloride 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 (E)-2-chlorobut-2-enoyl chloride?
The IUPAC name of (E)-2-chlorobut-2-enoyl chloride (CID 21219644) is (E)-2-chlorobut-2-enoyl chloride.
What is the SMILES notation for (E)-2-chlorobut-2-enoyl chloride?
The canonical SMILES for (E)-2-chlorobut-2-enoyl chloride is C/C=C(/Cl)C(=O)Cl.
What is the InChIKey of (E)-2-chlorobut-2-enoyl chloride?
The InChIKey is IAMALOVTVCLUKP-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H4Cl2O/c1-2-3(5)4(6)7/h2H,1H3/b3-2+.
What are the key properties of (E)-2-chlorobut-2-enoyl chloride?
(E)-2-chlorobut-2-enoyl chloride 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 (E)-2-chlorobut-2-enoyl chloride is sourced from PubChem (CID 21219644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).