(E)-4-aminobut-2-enoyl chloride;hydrochloride

C4H7Cl2NO — CID 87207724

IUPAC(E)-4-aminobut-2-enoyl chloride;hydrochloride
SMILESCl.NC/C=C/C(=O)Cl
InChIInChI=1S/C4H6ClNO.ClH/c5-4(7)2-1-3-6;/h1-2H,3,6H2;1H/b2-1+;
InChIKeyZHDDIFAATMGHEM-TYYBGVCCSA-N
MW156.01 g/mol
LogP0.69
Rot. Bonds2

About (E)-4-aminobut-2-enoyl chloride;hydrochloride

(E)-4-aminobut-2-enoyl chloride;hydrochloride (PubChem CID 87207724) has the molecular formula C4H7Cl2NO and a molecular weight of 156.01 g/mol. Its IUPAC name is (E)-4-aminobut-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Name(E)-4-aminobut-2-enoyl chloride;hydrochloride
PubChem CID87207724
Molecular FormulaC4H7Cl2NO
Molecular Weight156.01 g/mol
Exact Mass154.99
IUPAC Name(E)-4-aminobut-2-enoyl chloride;hydrochloride
SMILESCl.NC/C=C/C(=O)Cl
InChIInChI=1S/C4H6ClNO.ClH/c5-4(7)2-1-3-6;/h1-2H,3,6H2;1H/b2-1+;
InChIKeyZHDDIFAATMGHEM-TYYBGVCCSA-N
XLogP0.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.01
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-aminobut-2-enoyl chloride;hydrochloride 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)-4-aminobut-2-enoyl chloride;hydrochloride?
The IUPAC name of (E)-4-aminobut-2-enoyl chloride;hydrochloride (CID 87207724) is (E)-4-aminobut-2-enoyl chloride;hydrochloride.
What is the SMILES notation for (E)-4-aminobut-2-enoyl chloride;hydrochloride?
The canonical SMILES for (E)-4-aminobut-2-enoyl chloride;hydrochloride is Cl.NC/C=C/C(=O)Cl.
What is the InChIKey of (E)-4-aminobut-2-enoyl chloride;hydrochloride?
The InChIKey is ZHDDIFAATMGHEM-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H6ClNO.ClH/c5-4(7)2-1-3-6;/h1-2H,3,6H2;1H/b2-1+;.
What are the key properties of (E)-4-aminobut-2-enoyl chloride;hydrochloride?
(E)-4-aminobut-2-enoyl chloride;hydrochloride has a molecular weight of 156.01 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-aminobut-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 87207724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).