iodobenzene;propanal

C9H11IO — CID 174371792

IUPACiodobenzene;propanal
SMILESCCC=O.Ic1ccccc1
InChIInChI=1S/C6H5I.C3H6O/c7-6-4-2-1-3-5-6;1-2-3-4/h1-5H;3H,2H2,1H3
InChIKeyCOAXMZXJKCUDCD-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.89
Rot. Bonds1

About iodobenzene;propanal

iodobenzene;propanal (PubChem CID 174371792) has the molecular formula C9H11IO and a molecular weight of 262.09 g/mol. Its IUPAC name is iodobenzene;propanal.

Molecular Properties

Compound Nameiodobenzene;propanal
PubChem CID174371792
Molecular FormulaC9H11IO
Molecular Weight262.09 g/mol
Exact Mass261.99
IUPAC Nameiodobenzene;propanal
SMILESCCC=O.Ic1ccccc1
InChIInChI=1S/C6H5I.C3H6O/c7-6-4-2-1-3-5-6;1-2-3-4/h1-5H;3H,2H2,1H3
InChIKeyCOAXMZXJKCUDCD-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodobenzene;propanal?
The IUPAC name of iodobenzene;propanal (CID 174371792) is iodobenzene;propanal.
What is the SMILES notation for iodobenzene;propanal?
The canonical SMILES for iodobenzene;propanal is CCC=O.Ic1ccccc1.
What is the InChIKey of iodobenzene;propanal?
The InChIKey is COAXMZXJKCUDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5I.C3H6O/c7-6-4-2-1-3-5-6;1-2-3-4/h1-5H;3H,2H2,1H3.
What are the key properties of iodobenzene;propanal?
iodobenzene;propanal has a molecular weight of 262.09 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;propanal is sourced from PubChem (CID 174371792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).