1-(5-chloro-2-iodo-3-methylphenyl)ethanone

C9H8ClIO — CID 171003749

IUPAC1-(5-chloro-2-iodo-3-methylphenyl)ethanone
SMILESCC(=O)c1cc(Cl)cc(C)c1I
InChIInChI=1S/C9H8ClIO/c1-5-3-7(10)4-8(6(2)12)9(5)11/h3-4H,1-2H3
InChIKeyDEMCUJHGPZNROQ-UHFFFAOYSA-N
MW294.52 g/mol
LogP3.46
Rot. Bonds1

About 1-(5-chloro-2-iodo-3-methylphenyl)ethanone

1-(5-chloro-2-iodo-3-methylphenyl)ethanone (PubChem CID 171003749) has the molecular formula C9H8ClIO and a molecular weight of 294.52 g/mol. Its IUPAC name is 1-(5-chloro-2-iodo-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-iodo-3-methylphenyl)ethanone
PubChem CID171003749
Molecular FormulaC9H8ClIO
Molecular Weight294.52 g/mol
Exact Mass293.93
IUPAC Name1-(5-chloro-2-iodo-3-methylphenyl)ethanone
SMILESCC(=O)c1cc(Cl)cc(C)c1I
InChIInChI=1S/C9H8ClIO/c1-5-3-7(10)4-8(6(2)12)9(5)11/h3-4H,1-2H3
InChIKeyDEMCUJHGPZNROQ-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-iodo-3-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627
1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone
CID 171009758
1-(3-chloro-2-iodo-5-methylphenyl)ethanone
CID 171003947
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
2-bromo-1-(5-chloro-2,3-dimethylphenyl)ethanone
CID 171008499
5-chloro-3-iodo-2-methylbenzoic acid
CID 82883475
1-(2-bromo-5-chloro-3-hydroxyphenyl)ethanone
CID 131292980
1-(3-bromo-2-iodo-5-methylphenyl)ethanone
CID 131429622
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
1-(2-bromo-4-chloro-6-methylphenyl)ethanone
CID 131308865

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-iodo-3-methylphenyl)ethanone?
The IUPAC name of 1-(5-chloro-2-iodo-3-methylphenyl)ethanone (CID 171003749) is 1-(5-chloro-2-iodo-3-methylphenyl)ethanone.
What is the SMILES notation for 1-(5-chloro-2-iodo-3-methylphenyl)ethanone?
The canonical SMILES for 1-(5-chloro-2-iodo-3-methylphenyl)ethanone is CC(=O)c1cc(Cl)cc(C)c1I.
What is the InChIKey of 1-(5-chloro-2-iodo-3-methylphenyl)ethanone?
The InChIKey is DEMCUJHGPZNROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO/c1-5-3-7(10)4-8(6(2)12)9(5)11/h3-4H,1-2H3.
What are the key properties of 1-(5-chloro-2-iodo-3-methylphenyl)ethanone?
1-(5-chloro-2-iodo-3-methylphenyl)ethanone has a molecular weight of 294.52 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-iodo-3-methylphenyl)ethanone is sourced from PubChem (CID 171003749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).