(E)-but-2-enoyl chloride

C4H5ClO — CID 643131

IUPAC(E)-but-2-enoyl chloride
SMILESC/C=C/C(=O)Cl
InChIInChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
InChIKeyRJUIDDKTATZJFE-NSCUHMNNSA-N
MW104.54 g/mol
LogP1.33
Rot. Bonds1

About (E)-but-2-enoyl chloride

(E)-but-2-enoyl chloride (PubChem CID 643131) has the molecular formula C4H5ClO and a molecular weight of 104.54 g/mol. Its IUPAC name is (E)-but-2-enoyl chloride.

Molecular Properties

Compound Name(E)-but-2-enoyl chloride
PubChem CID643131
Molecular FormulaC4H5ClO
Molecular Weight104.54 g/mol
Exact Mass104.00
IUPAC Name(E)-but-2-enoyl chloride
SMILESC/C=C/C(=O)Cl
InChIInChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
InChIKeyRJUIDDKTATZJFE-NSCUHMNNSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.54
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoyl chloride?
The IUPAC name of (E)-but-2-enoyl chloride (CID 643131) is (E)-but-2-enoyl chloride.
What is the SMILES notation for (E)-but-2-enoyl chloride?
The canonical SMILES for (E)-but-2-enoyl chloride is C/C=C/C(=O)Cl.
What is the InChIKey of (E)-but-2-enoyl chloride?
The InChIKey is RJUIDDKTATZJFE-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+.
What are the key properties of (E)-but-2-enoyl chloride?
(E)-but-2-enoyl chloride has a molecular weight of 104.54 g/mol, XLogP of 1.33, 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 is sourced from PubChem (CID 643131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).