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

C9H8BrIO — CID 131429620

IUPAC1-(3-bromo-5-iodo-2-methylphenyl)ethanone
SMILESCC(=O)c1cc(I)cc(Br)c1C
InChIInChI=1S/C9H8BrIO/c1-5-8(6(2)12)3-7(11)4-9(5)10/h3-4H,1-2H3
InChIKeyMSXUHMBVZSYQLK-UHFFFAOYSA-N
MW338.97 g/mol
LogP3.56
Rot. Bonds1

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

1-(3-bromo-5-iodo-2-methylphenyl)ethanone (PubChem CID 131429620) has the molecular formula C9H8BrIO and a molecular weight of 338.97 g/mol. Its IUPAC name is 1-(3-bromo-5-iodo-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-iodo-2-methylphenyl)ethanone
PubChem CID131429620
Molecular FormulaC9H8BrIO
Molecular Weight338.97 g/mol
Exact Mass337.88
IUPAC Name1-(3-bromo-5-iodo-2-methylphenyl)ethanone
SMILESCC(=O)c1cc(I)cc(Br)c1C
InChIInChI=1S/C9H8BrIO/c1-5-8(6(2)12)3-7(11)4-9(5)10/h3-4H,1-2H3
InChIKeyMSXUHMBVZSYQLK-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-iodo-2-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-(2,3-dibromo-5-iodophenyl)ethanone
CID 171001929
1-(2,6-dibromo-4-iodophenyl)ethanone
CID 171001824
1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
CID 131354820
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
1-(3-bromo-2-iodo-5-methylphenyl)ethanone
CID 131429622
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
1-(2-bromo-5-iodo-3-pyridinyl)ethanone
CID 133060718
1-(4-bromo-3-hydroxy-2,5-dimethylphenyl)ethanone
CID 84801902
bis(3-bromo-2,5-dimethylphenyl)methanone
CID 139698433
2-amino-3-bromo-5-iodo-N-methylbenzamide
CID 169154899
1-(3-bromo-5-fluoro-2-iodophenyl)ethanone
CID 131366424

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-iodo-2-methylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-5-iodo-2-methylphenyl)ethanone (CID 131429620) is 1-(3-bromo-5-iodo-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-iodo-2-methylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-iodo-2-methylphenyl)ethanone is CC(=O)c1cc(I)cc(Br)c1C.
What is the InChIKey of 1-(3-bromo-5-iodo-2-methylphenyl)ethanone?
The InChIKey is MSXUHMBVZSYQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO/c1-5-8(6(2)12)3-7(11)4-9(5)10/h3-4H,1-2H3.
What are the key properties of 1-(3-bromo-5-iodo-2-methylphenyl)ethanone?
1-(3-bromo-5-iodo-2-methylphenyl)ethanone has a molecular weight of 338.97 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-iodo-2-methylphenyl)ethanone is sourced from PubChem (CID 131429620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).