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

C9H7Br2IO — CID 171033512

IUPAC2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
SMILESCc1cc(C(=O)CBr)c(I)cc1Br
InChIInChI=1S/C9H7Br2IO/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3
InChIKeyIVSUVZQFSFAAGP-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.94
Rot. Bonds2

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

2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone (PubChem CID 171033512) has the molecular formula C9H7Br2IO and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
PubChem CID171033512
Molecular FormulaC9H7Br2IO
Molecular Weight417.87 g/mol
Exact Mass415.79
IUPAC Name2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
SMILESCc1cc(C(=O)CBr)c(I)cc1Br
InChIInChI=1S/C9H7Br2IO/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3
InChIKeyIVSUVZQFSFAAGP-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.94
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-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
CID 171004733
2-bromo-1-(2-hydroxy-4,5-dimethylphenyl)ethanone
CID 53441682
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
CID 165442529
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone
CID 171033169

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone (CID 171033512) is 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone is Cc1cc(C(=O)CBr)c(I)cc1Br.
What is the InChIKey of 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone?
The InChIKey is IVSUVZQFSFAAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2IO/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone?
2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone has a molecular weight of 417.87 g/mol, XLogP of 3.94, 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-bromo-2-iodo-5-methylphenyl)ethanone is sourced from PubChem (CID 171033512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).