3-chloropropanoyl iodide

C3H4ClIO — CID 12715995

IUPAC3-chloropropanoyl iodide
SMILESO=C(I)CCCl
InChIInChI=1S/C3H4ClIO/c4-2-1-3(5)6/h1-2H2
InChIKeySITMIFRIVRPYOD-UHFFFAOYSA-N
MW218.42 g/mol
LogP1.58
Rot. Bonds2

About 3-chloropropanoyl iodide

3-chloropropanoyl iodide (PubChem CID 12715995) has the molecular formula C3H4ClIO and a molecular weight of 218.42 g/mol. Its IUPAC name is 3-chloropropanoyl iodide.

Molecular Properties

Compound Name3-chloropropanoyl iodide
PubChem CID12715995
Molecular FormulaC3H4ClIO
Molecular Weight218.42 g/mol
Exact Mass217.90
IUPAC Name3-chloropropanoyl iodide
SMILESO=C(I)CCCl
InChIInChI=1S/C3H4ClIO/c4-2-1-3(5)6/h1-2H2
InChIKeySITMIFRIVRPYOD-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.42
LogP ≤ 51.58
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoyl iodide?
The IUPAC name of 3-chloropropanoyl iodide (CID 12715995) is 3-chloropropanoyl iodide.
What is the SMILES notation for 3-chloropropanoyl iodide?
The canonical SMILES for 3-chloropropanoyl iodide is O=C(I)CCCl.
What is the InChIKey of 3-chloropropanoyl iodide?
The InChIKey is SITMIFRIVRPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClIO/c4-2-1-3(5)6/h1-2H2.
What are the key properties of 3-chloropropanoyl iodide?
3-chloropropanoyl iodide has a molecular weight of 218.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropanoyl iodide is sourced from PubChem (CID 12715995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).