2-bromo-1-(4-iodo-3-methylphenyl)ethanone

C9H8BrIO — CID 91882538

IUPAC2-bromo-1-(4-iodo-3-methylphenyl)ethanone
SMILESCc1cc(C(=O)CBr)ccc1I
InChIInChI=1S/C9H8BrIO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
InChIKeyREFHOXHUJZOKGA-UHFFFAOYSA-N
MW338.97 g/mol
LogP3.18
Rot. Bonds2

About 2-bromo-1-(4-iodo-3-methylphenyl)ethanone

2-bromo-1-(4-iodo-3-methylphenyl)ethanone (PubChem CID 91882538) has the molecular formula C9H8BrIO and a molecular weight of 338.97 g/mol. Its IUPAC name is 2-bromo-1-(4-iodo-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-iodo-3-methylphenyl)ethanone
PubChem CID91882538
Molecular FormulaC9H8BrIO
Molecular Weight338.97 g/mol
Exact Mass337.88
IUPAC Name2-bromo-1-(4-iodo-3-methylphenyl)ethanone
SMILESCc1cc(C(=O)CBr)ccc1I
InChIInChI=1S/C9H8BrIO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
InChIKeyREFHOXHUJZOKGA-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 53.18
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

2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
CID 12850094
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
N-[4-(2-bromoacetyl)-2-methylphenyl]propanamide
CID 123771315
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone
CID 126646994
2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
CID 159611000
2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
CID 171004733
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-iodo-3-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-iodo-3-methylphenyl)ethanone (CID 91882538) is 2-bromo-1-(4-iodo-3-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-iodo-3-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-iodo-3-methylphenyl)ethanone is Cc1cc(C(=O)CBr)ccc1I.
What is the InChIKey of 2-bromo-1-(4-iodo-3-methylphenyl)ethanone?
The InChIKey is REFHOXHUJZOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(4-iodo-3-methylphenyl)ethanone?
2-bromo-1-(4-iodo-3-methylphenyl)ethanone has a molecular weight of 338.97 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-iodo-3-methylphenyl)ethanone is sourced from PubChem (CID 91882538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).