3-(2-iodophenoxy)propanal

C9H9IO2 — CID 63039119

IUPAC3-(2-iodophenoxy)propanal
SMILESO=CCCOc1ccccc1I
InChIInChI=1S/C9H9IO2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-6H,3,7H2
InChIKeyLJKUDZKSMJLVJZ-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.26
Rot. Bonds4

About 3-(2-iodophenoxy)propanal

3-(2-iodophenoxy)propanal (PubChem CID 63039119) has the molecular formula C9H9IO2 and a molecular weight of 276.07 g/mol. Its IUPAC name is 3-(2-iodophenoxy)propanal.

Molecular Properties

Compound Name3-(2-iodophenoxy)propanal
PubChem CID63039119
Molecular FormulaC9H9IO2
Molecular Weight276.07 g/mol
Exact Mass275.96
IUPAC Name3-(2-iodophenoxy)propanal
SMILESO=CCCOc1ccccc1I
InChIInChI=1S/C9H9IO2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-6H,3,7H2
InChIKeyLJKUDZKSMJLVJZ-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenoxy)propanal?
The IUPAC name of 3-(2-iodophenoxy)propanal (CID 63039119) is 3-(2-iodophenoxy)propanal.
What is the SMILES notation for 3-(2-iodophenoxy)propanal?
The canonical SMILES for 3-(2-iodophenoxy)propanal is O=CCCOc1ccccc1I.
What is the InChIKey of 3-(2-iodophenoxy)propanal?
The InChIKey is LJKUDZKSMJLVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-6H,3,7H2.
What are the key properties of 3-(2-iodophenoxy)propanal?
3-(2-iodophenoxy)propanal has a molecular weight of 276.07 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenoxy)propanal is sourced from PubChem (CID 63039119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).