(E)-4-chlorobut-2-enoyl chloride

C4H4Cl2O — CID 10396911

IUPAC(E)-4-chlorobut-2-enoyl chloride
SMILESO=C(Cl)/C=C/CCl
InChIInChI=1S/C4H4Cl2O/c5-3-1-2-4(6)7/h1-2H,3H2/b2-1+
InChIKeyKBQPIDSATRHKJR-OWOJBTEDSA-N
MW138.98 g/mol
LogP1.55
Rot. Bonds2

About (E)-4-chlorobut-2-enoyl chloride

(E)-4-chlorobut-2-enoyl chloride (PubChem CID 10396911) has the molecular formula C4H4Cl2O and a molecular weight of 138.98 g/mol. Its IUPAC name is (E)-4-chlorobut-2-enoyl chloride.

Molecular Properties

Compound Name(E)-4-chlorobut-2-enoyl chloride
PubChem CID10396911
Molecular FormulaC4H4Cl2O
Molecular Weight138.98 g/mol
Exact Mass137.96
IUPAC Name(E)-4-chlorobut-2-enoyl chloride
SMILESO=C(Cl)/C=C/CCl
InChIInChI=1S/C4H4Cl2O/c5-3-1-2-4(6)7/h1-2H,3H2/b2-1+
InChIKeyKBQPIDSATRHKJR-OWOJBTEDSA-N
XLogP1.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.98
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-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

Related Compounds

trans-Crotonyl chloride
CID 643131
2-Butenoyl chloride
CID 79080
cis-But-2-enoyl chloride
CID 12215102
(E)-5-chloropent-2-enoyl chloride
CID 17958833
4-Chloro-2-butenoyl chloride
CID 53986161
5-Chloropent-2-enoyl chloride
CID 54378631
4,4-Dichlorobut-2-enoyl chloride
CID 73833021
(E)-but-2-enoyl chloride;hydrochloride
CID 141282102
1-[Ethyl(trimethyl)-lambda5-chloranyl]but-2-en-1-one
CID 149603904
Chloroethene;prop-2-enoyl chloride
CID 159122718
(E)-1-methylchloranuidylbut-2-en-1-one
CID 163464568
(2E)-4-chloropenta-2,4-dienoyl chloride
CID 168894491

Frequently Asked Questions

What is the IUPAC name of (E)-4-chlorobut-2-enoyl chloride?
The IUPAC name of (E)-4-chlorobut-2-enoyl chloride (CID 10396911) is (E)-4-chlorobut-2-enoyl chloride.
What is the SMILES notation for (E)-4-chlorobut-2-enoyl chloride?
The canonical SMILES for (E)-4-chlorobut-2-enoyl chloride is O=C(Cl)/C=C/CCl.
What is the InChIKey of (E)-4-chlorobut-2-enoyl chloride?
The InChIKey is KBQPIDSATRHKJR-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4Cl2O/c5-3-1-2-4(6)7/h1-2H,3H2/b2-1+.
What are the key properties of (E)-4-chlorobut-2-enoyl chloride?
(E)-4-chlorobut-2-enoyl chloride has a molecular weight of 138.98 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chlorobut-2-enoyl chloride is sourced from PubChem (CID 10396911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).