1-[2-chloro-6-(iodomethyl)phenyl]ethanone

C9H8ClIO — CID 89224717

IUPAC1-[2-chloro-6-(iodomethyl)phenyl]ethanone
SMILESCC(=O)c1c(Cl)cccc1CI
InChIInChI=1S/C9H8ClIO/c1-6(12)9-7(5-11)3-2-4-8(9)10/h2-4H,5H2,1H3
InChIKeyLLYLKUZIMZKVGU-UHFFFAOYSA-N
MW294.52 g/mol
LogP3.48
Rot. Bonds2

About 1-[2-chloro-6-(iodomethyl)phenyl]ethanone

1-[2-chloro-6-(iodomethyl)phenyl]ethanone (PubChem CID 89224717) has the molecular formula C9H8ClIO and a molecular weight of 294.52 g/mol. Its IUPAC name is 1-[2-chloro-6-(iodomethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-6-(iodomethyl)phenyl]ethanone
PubChem CID89224717
Molecular FormulaC9H8ClIO
Molecular Weight294.52 g/mol
Exact Mass293.93
IUPAC Name1-[2-chloro-6-(iodomethyl)phenyl]ethanone
SMILESCC(=O)c1c(Cl)cccc1CI
InChIInChI=1S/C9H8ClIO/c1-6(12)9-7(5-11)3-2-4-8(9)10/h2-4H,5H2,1H3
InChIKeyLLYLKUZIMZKVGU-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 53.48
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

1-[2-(2-aminoethyl)-6-chlorophenyl]ethanone
CID 57156270
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
CID 130926000
1-(2,6-diethylphenyl)ethanone
CID 14939611
1,2-dichloro-3-(iodomethyl)benzene
CID 107310418
1-chloro-3-ethyl-2-prop-1-en-2-ylbenzene
CID 143310954
1-(2-chloro-6-propan-2-ylphenyl)ethanone
CID 157111113
2-chloro-6-ethyl-N-methylbenzamide
CID 142221767
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
1-(2-bromo-3-chlorophenyl)propan-2-one
CID 83724712

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(iodomethyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-6-(iodomethyl)phenyl]ethanone (CID 89224717) is 1-[2-chloro-6-(iodomethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-6-(iodomethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-6-(iodomethyl)phenyl]ethanone is CC(=O)c1c(Cl)cccc1CI.
What is the InChIKey of 1-[2-chloro-6-(iodomethyl)phenyl]ethanone?
The InChIKey is LLYLKUZIMZKVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO/c1-6(12)9-7(5-11)3-2-4-8(9)10/h2-4H,5H2,1H3.
What are the key properties of 1-[2-chloro-6-(iodomethyl)phenyl]ethanone?
1-[2-chloro-6-(iodomethyl)phenyl]ethanone has a molecular weight of 294.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(iodomethyl)phenyl]ethanone is sourced from PubChem (CID 89224717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).