1-(5-bromo-2-iodo-4-methylphenyl)ethanone

C9H8BrIO — CID 131429614

IUPAC1-(5-bromo-2-iodo-4-methylphenyl)ethanone
SMILESCC(=O)c1cc(Br)c(C)cc1I
InChIInChI=1S/C9H8BrIO/c1-5-3-9(11)7(6(2)12)4-8(5)10/h3-4H,1-2H3
InChIKeyQHMSDOQVNOAOSU-UHFFFAOYSA-N
MW338.97 g/mol
LogP3.56
Rot. Bonds1

About 1-(5-bromo-2-iodo-4-methylphenyl)ethanone

1-(5-bromo-2-iodo-4-methylphenyl)ethanone (PubChem CID 131429614) has the molecular formula C9H8BrIO and a molecular weight of 338.97 g/mol. Its IUPAC name is 1-(5-bromo-2-iodo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-iodo-4-methylphenyl)ethanone
PubChem CID131429614
Molecular FormulaC9H8BrIO
Molecular Weight338.97 g/mol
Exact Mass337.88
IUPAC Name1-(5-bromo-2-iodo-4-methylphenyl)ethanone
SMILESCC(=O)c1cc(Br)c(C)cc1I
InChIInChI=1S/C9H8BrIO/c1-5-3-9(11)7(6(2)12)4-8(5)10/h3-4H,1-2H3
InChIKeyQHMSDOQVNOAOSU-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'}

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Related Compounds

2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
CID 171033512
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
CID 131328103
1-(3-bromo-5-iodo-2-methylphenyl)ethanone
CID 131429620
1-(5-fluoro-4-iodo-2-methylphenyl)ethanone
CID 171022798
1-(3-bromo-2-iodo-5-methylphenyl)ethanone
CID 131429622
1-(2,3-dibromo-5-iodophenyl)ethanone
CID 171001929
(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
CID 171033491
1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605534
1-[5-bromo-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131597786
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodo-4-methylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-iodo-4-methylphenyl)ethanone (CID 131429614) is 1-(5-bromo-2-iodo-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-iodo-4-methylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-iodo-4-methylphenyl)ethanone is CC(=O)c1cc(Br)c(C)cc1I.
What is the InChIKey of 1-(5-bromo-2-iodo-4-methylphenyl)ethanone?
The InChIKey is QHMSDOQVNOAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO/c1-5-3-9(11)7(6(2)12)4-8(5)10/h3-4H,1-2H3.
What are the key properties of 1-(5-bromo-2-iodo-4-methylphenyl)ethanone?
1-(5-bromo-2-iodo-4-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-(5-bromo-2-iodo-4-methylphenyl)ethanone is sourced from PubChem (CID 131429614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).