1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone

C9H6ClI3O — CID 169225432

IUPAC1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
SMILESCc1ccc(Cl)cc1C(=O)C(I)(I)I
InChIInChI=1S/C9H6ClI3O/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4H,1H3
InChIKeyCEKZSYJVNHLHSH-UHFFFAOYSA-N
MW546.31 g/mol
LogP4.79
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone

1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone (PubChem CID 169225432) has the molecular formula C9H6ClI3O and a molecular weight of 546.31 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
PubChem CID169225432
Molecular FormulaC9H6ClI3O
Molecular Weight546.31 g/mol
Exact Mass545.72
IUPAC Name1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
SMILESCc1ccc(Cl)cc1C(=O)C(I)(I)I
InChIInChI=1S/C9H6ClI3O/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4H,1H3
InChIKeyCEKZSYJVNHLHSH-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 82890585
5-chloro-N-hydroxy-2-methylbenzamide
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5-chloro-2-methylbenzoyl isocyanate
CID 103513052
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
[(5-chloro-2-methylbenzoyl)amino]urea
CID 82890358
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone (CID 169225432) is 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone is Cc1ccc(Cl)cc1C(=O)C(I)(I)I.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone?
The InChIKey is CEKZSYJVNHLHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClI3O/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone?
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone has a molecular weight of 546.31 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone is sourced from PubChem (CID 169225432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).