4-iodo-2-oxobutanal

C4H5IO2 — CID 123923901

IUPAC4-iodo-2-oxobutanal
SMILESO=CC(=O)CCI
InChIInChI=1S/C4H5IO2/c5-2-1-4(7)3-6/h3H,1-2H2
InChIKeyILCXRJNFFUMNAZ-UHFFFAOYSA-N
MW211.99 g/mol
LogP0.58
Rot. Bonds3

About 4-iodo-2-oxobutanal

4-iodo-2-oxobutanal (PubChem CID 123923901) has the molecular formula C4H5IO2 and a molecular weight of 211.99 g/mol. Its IUPAC name is 4-iodo-2-oxobutanal.

Molecular Properties

Compound Name4-iodo-2-oxobutanal
PubChem CID123923901
Molecular FormulaC4H5IO2
Molecular Weight211.99 g/mol
Exact Mass211.93
IUPAC Name4-iodo-2-oxobutanal
SMILESO=CC(=O)CCI
InChIInChI=1S/C4H5IO2/c5-2-1-4(7)3-6/h3H,1-2H2
InChIKeyILCXRJNFFUMNAZ-UHFFFAOYSA-N
XLogP0.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.99
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-oxobutanal?
The IUPAC name of 4-iodo-2-oxobutanal (CID 123923901) is 4-iodo-2-oxobutanal.
What is the SMILES notation for 4-iodo-2-oxobutanal?
The canonical SMILES for 4-iodo-2-oxobutanal is O=CC(=O)CCI.
What is the InChIKey of 4-iodo-2-oxobutanal?
The InChIKey is ILCXRJNFFUMNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IO2/c5-2-1-4(7)3-6/h3H,1-2H2.
What are the key properties of 4-iodo-2-oxobutanal?
4-iodo-2-oxobutanal has a molecular weight of 211.99 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-oxobutanal is sourced from PubChem (CID 123923901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).