4-iodo-5-oxooxolane-3-carbaldehyde

C5H5IO3 — CID 166018928

IUPAC4-iodo-5-oxooxolane-3-carbaldehyde
SMILESO=CC1COC(=O)C1I
InChIInChI=1S/C5H5IO3/c6-4-3(1-7)2-9-5(4)8/h1,3-4H,2H2
InChIKeyCKURRLLYIBQXKO-UHFFFAOYSA-N
MW240.00 g/mol
LogP0.16
Rot. Bonds1

About 4-iodo-5-oxooxolane-3-carbaldehyde

4-iodo-5-oxooxolane-3-carbaldehyde (PubChem CID 166018928) has the molecular formula C5H5IO3 and a molecular weight of 240.00 g/mol. Its IUPAC name is 4-iodo-5-oxooxolane-3-carbaldehyde.

Molecular Properties

Compound Name4-iodo-5-oxooxolane-3-carbaldehyde
PubChem CID166018928
Molecular FormulaC5H5IO3
Molecular Weight240.00 g/mol
Exact Mass239.93
IUPAC Name4-iodo-5-oxooxolane-3-carbaldehyde
SMILESO=CC1COC(=O)C1I
InChIInChI=1S/C5H5IO3/c6-4-3(1-7)2-9-5(4)8/h1,3-4H,2H2
InChIKeyCKURRLLYIBQXKO-UHFFFAOYSA-N
XLogP0.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.00
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 4-iodo-5-oxooxolane-3-carbaldehyde?
The IUPAC name of 4-iodo-5-oxooxolane-3-carbaldehyde (CID 166018928) is 4-iodo-5-oxooxolane-3-carbaldehyde.
What is the SMILES notation for 4-iodo-5-oxooxolane-3-carbaldehyde?
The canonical SMILES for 4-iodo-5-oxooxolane-3-carbaldehyde is O=CC1COC(=O)C1I.
What is the InChIKey of 4-iodo-5-oxooxolane-3-carbaldehyde?
The InChIKey is CKURRLLYIBQXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IO3/c6-4-3(1-7)2-9-5(4)8/h1,3-4H,2H2.
What are the key properties of 4-iodo-5-oxooxolane-3-carbaldehyde?
4-iodo-5-oxooxolane-3-carbaldehyde has a molecular weight of 240.00 g/mol, XLogP of 0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-oxooxolane-3-carbaldehyde is sourced from PubChem (CID 166018928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).