prop-2-enoyl chloride

C6H6Cl2O2 — CID 23168843

IUPACprop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Cl
InChIInChI=1S/2C3H3ClO/c2*1-2-3(4)5/h2*2H,1H2
InChIKeySVYPEQAGGIQHIJ-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.88
Rot. Bonds2

About prop-2-enoyl chloride

prop-2-enoyl chloride (PubChem CID 23168843) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is prop-2-enoyl chloride.

Molecular Properties

Compound Nameprop-2-enoyl chloride
PubChem CID23168843
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Nameprop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Cl
InChIInChI=1S/2C3H3ClO/c2*1-2-3(4)5/h2*2H,1H2
InChIKeySVYPEQAGGIQHIJ-UHFFFAOYSA-N
XLogP1.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 prop-2-enoyl chloride?
The IUPAC name of prop-2-enoyl chloride (CID 23168843) is prop-2-enoyl chloride.
What is the SMILES notation for prop-2-enoyl chloride?
The canonical SMILES for prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Cl.
What is the InChIKey of prop-2-enoyl chloride?
The InChIKey is SVYPEQAGGIQHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H3ClO/c2*1-2-3(4)5/h2*2H,1H2.
What are the key properties of prop-2-enoyl chloride?
prop-2-enoyl chloride has a molecular weight of 181.02 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl chloride is sourced from PubChem (CID 23168843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).