1-(2,3,5-triiodophenyl)ethanone

C8H5I3O — CID 66827286

IUPAC1-(2,3,5-triiodophenyl)ethanone
SMILESCC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C8H5I3O/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,1H3
InChIKeyCNRDQCFINAFYRU-UHFFFAOYSA-N
MW497.84 g/mol
LogP3.70
Rot. Bonds1

About 1-(2,3,5-triiodophenyl)ethanone

1-(2,3,5-triiodophenyl)ethanone (PubChem CID 66827286) has the molecular formula C8H5I3O and a molecular weight of 497.84 g/mol. Its IUPAC name is 1-(2,3,5-triiodophenyl)ethanone.

Molecular Properties

Compound Name1-(2,3,5-triiodophenyl)ethanone
PubChem CID66827286
Molecular FormulaC8H5I3O
Molecular Weight497.84 g/mol
Exact Mass497.75
IUPAC Name1-(2,3,5-triiodophenyl)ethanone
SMILESCC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C8H5I3O/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,1H3
InChIKeyCNRDQCFINAFYRU-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.84
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
2,3,5-triiodobenzohydrazide
CID 15515243
1-(2,3-dibromo-5-iodophenyl)ethanone
CID 171001929
2,3,5-triiodo-N-propylbenzamide
CID 54149296
1-(3-bromo-5-iodo-2-methylphenyl)ethanone
CID 131429620
2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609498
1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
CID 131354820
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 65261315
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
N-acetyl-3,5-diiodo-2-iodosylbenzamide
CID 23357591
1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-triiodophenyl)ethanone?
The IUPAC name of 1-(2,3,5-triiodophenyl)ethanone (CID 66827286) is 1-(2,3,5-triiodophenyl)ethanone.
What is the SMILES notation for 1-(2,3,5-triiodophenyl)ethanone?
The canonical SMILES for 1-(2,3,5-triiodophenyl)ethanone is CC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 1-(2,3,5-triiodophenyl)ethanone?
The InChIKey is CNRDQCFINAFYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5I3O/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,1H3.
What are the key properties of 1-(2,3,5-triiodophenyl)ethanone?
1-(2,3,5-triiodophenyl)ethanone has a molecular weight of 497.84 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-triiodophenyl)ethanone is sourced from PubChem (CID 66827286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).