(E)-but-2-enoyl chloride;hydrochloride

C4H6Cl2O — CID 141282102

IUPAC(E)-but-2-enoyl chloride;hydrochloride
SMILESC/C=C/C(=O)Cl.Cl
InChIInChI=1S/C4H5ClO.ClH/c1-2-3-4(5)6;/h2-3H,1H3;1H/b3-2+;
InChIKeyJFRDTOIHATVCCX-SQQVDAMQSA-N
MW141.00 g/mol
LogP1.75
Rot. Bonds1

About (E)-but-2-enoyl chloride;hydrochloride

(E)-but-2-enoyl chloride;hydrochloride (PubChem CID 141282102) has the molecular formula C4H6Cl2O and a molecular weight of 141.00 g/mol. Its IUPAC name is (E)-but-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Name(E)-but-2-enoyl chloride;hydrochloride
PubChem CID141282102
Molecular FormulaC4H6Cl2O
Molecular Weight141.00 g/mol
Exact Mass139.98
IUPAC Name(E)-but-2-enoyl chloride;hydrochloride
SMILESC/C=C/C(=O)Cl.Cl
InChIInChI=1S/C4H5ClO.ClH/c1-2-3-4(5)6;/h2-3H,1H3;1H/b3-2+;
InChIKeyJFRDTOIHATVCCX-SQQVDAMQSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.00
LogP ≤ 51.75
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'}

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Related Compounds

Fumaryl chloride
CID 5325504
trans-Crotonyl chloride
CID 643131
2-Butenoyl chloride
CID 79080
(2E,4E)-hexa-2,4-dienoyl chloride
CID 5368941
4-Chlorobut-2-enoyl chloride
CID 10396911
But-2-enedioyl dichloride
CID 12324
cis-But-2-enoyl chloride
CID 12215102
Maleic acid dichloride
CID 5354159
(2E)-penta-2,4-dienoyl Chloride
CID 11073389
beta-Chlorocrotonyl chloride
CID 12231244
Muconyl chloride
CID 12576380
(Z)-2-chlorobut-2-enoyl chloride
CID 12924514

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoyl chloride;hydrochloride?
The IUPAC name of (E)-but-2-enoyl chloride;hydrochloride (CID 141282102) is (E)-but-2-enoyl chloride;hydrochloride.
What is the SMILES notation for (E)-but-2-enoyl chloride;hydrochloride?
The canonical SMILES for (E)-but-2-enoyl chloride;hydrochloride is C/C=C/C(=O)Cl.Cl.
What is the InChIKey of (E)-but-2-enoyl chloride;hydrochloride?
The InChIKey is JFRDTOIHATVCCX-SQQVDAMQSA-N. The full InChI is InChI=1S/C4H5ClO.ClH/c1-2-3-4(5)6;/h2-3H,1H3;1H/b3-2+;.
What are the key properties of (E)-but-2-enoyl chloride;hydrochloride?
(E)-but-2-enoyl chloride;hydrochloride has a molecular weight of 141.00 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 141282102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).