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

C9H7BrClIO — CID 171004733

IUPAC2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
SMILESCc1cc(I)c(Cl)cc1C(=O)CBr
InChIInChI=1S/C9H7BrClIO/c1-5-2-8(12)7(11)3-6(5)9(13)4-10/h2-3H,4H2,1H3
InChIKeyUALJCNUMHUQSCD-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.83
Rot. Bonds2

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

2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone (PubChem CID 171004733) has the molecular formula C9H7BrClIO and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
PubChem CID171004733
Molecular FormulaC9H7BrClIO
Molecular Weight373.42 g/mol
Exact Mass371.84
IUPAC Name2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
SMILESCc1cc(I)c(Cl)cc1C(=O)CBr
InChIInChI=1S/C9H7BrClIO/c1-5-2-8(12)7(11)3-6(5)9(13)4-10/h2-3H,4H2,1H3
InChIKeyUALJCNUMHUQSCD-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.83
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

5-chloro-4-iodo-2-methylbenzamide
CID 171003750
2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171030119
2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
CID 171033512
4-chloro-5-iodo-2-methylbenzamide
CID 171003552
2-bromo-1-(2-chloro-4-iodo-6-methylphenyl)ethanone
CID 171004392
2-bromo-1-(2-chloro-5-fluoro-4-iodophenyl)ethanone
CID 171004382
2-bromo-1-(5-chloro-2,3-dimethylphenyl)ethanone
CID 171008499
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
2-bromo-1-(2-bromo-3-chloro-5-methylphenyl)ethanone
CID 171032809
2-chloro-1-(5-iodo-2,4-dimethylphenyl)ethanone
CID 171002229
1-(4-amino-2,5-dichlorophenyl)-2-bromoethanone
CID 171013966

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone (CID 171004733) is 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone is Cc1cc(I)c(Cl)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone?
The InChIKey is UALJCNUMHUQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO/c1-5-2-8(12)7(11)3-6(5)9(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone?
2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone has a molecular weight of 373.42 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone is sourced from PubChem (CID 171004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).