2-(4-iodophenyl)-3-oxobutanal

C10H9IO2 — CID 91205246

IUPAC2-(4-iodophenyl)-3-oxobutanal
SMILESCC(=O)C(C=O)c1ccc(I)cc1
InChIInChI=1S/C10H9IO2/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-6,10H,1H3
InChIKeyWVJMEGDOWBHGOL-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.16
Rot. Bonds3

About 2-(4-iodophenyl)-3-oxobutanal

2-(4-iodophenyl)-3-oxobutanal (PubChem CID 91205246) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 2-(4-iodophenyl)-3-oxobutanal.

Molecular Properties

Compound Name2-(4-iodophenyl)-3-oxobutanal
PubChem CID91205246
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name2-(4-iodophenyl)-3-oxobutanal
SMILESCC(=O)C(C=O)c1ccc(I)cc1
InChIInChI=1S/C10H9IO2/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-6,10H,1H3
InChIKeyWVJMEGDOWBHGOL-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-3-oxobutanal?
The IUPAC name of 2-(4-iodophenyl)-3-oxobutanal (CID 91205246) is 2-(4-iodophenyl)-3-oxobutanal.
What is the SMILES notation for 2-(4-iodophenyl)-3-oxobutanal?
The canonical SMILES for 2-(4-iodophenyl)-3-oxobutanal is CC(=O)C(C=O)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-3-oxobutanal?
The InChIKey is WVJMEGDOWBHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-6,10H,1H3.
What are the key properties of 2-(4-iodophenyl)-3-oxobutanal?
2-(4-iodophenyl)-3-oxobutanal has a molecular weight of 288.08 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-3-oxobutanal is sourced from PubChem (CID 91205246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).