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

C9H7BrClIO — CID 171033536

IUPAC1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone
SMILESCc1cc(Br)cc(C(=O)CCl)c1I
InChIInChI=1S/C9H7BrClIO/c1-5-2-6(10)3-7(9(5)12)8(13)4-11/h2-3H,4H2,1H3
InChIKeyYCQGTSNCHNDTNN-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.78
Rot. Bonds2

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

1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone (PubChem CID 171033536) has the molecular formula C9H7BrClIO and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone
PubChem CID171033536
Molecular FormulaC9H7BrClIO
Molecular Weight373.42 g/mol
Exact Mass371.84
IUPAC Name1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone
SMILESCc1cc(Br)cc(C(=O)CCl)c1I
InChIInChI=1S/C9H7BrClIO/c1-5-2-6(10)3-7(9(5)12)8(13)4-11/h2-3H,4H2,1H3
InChIKeyYCQGTSNCHNDTNN-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-3-iodo-2-methylphenyl)-2-chloroethanone
CID 171033538
1-(5-bromo-3-fluoro-2-iodophenyl)-2-chloroethanone
CID 131620004
5-bromo-2-iodo-3-methylbenzoic acid
CID 51000141
2-chloro-1-(2,5-dibromo-3-chlorophenyl)ethanone
CID 171009449
2-chloro-1-(5-iodo-2,4-dimethylphenyl)ethanone
CID 171002229
2-chloro-1-(3-fluoro-2-iodo-4-methylphenyl)ethanone
CID 171011725
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone
CID 131289600
1-(2-bromo-4-chloro-5-methylphenyl)-2-chloroethanone
CID 83988426
1-(4-bromo-2-fluoro-5-methylphenyl)-2-chloroethanone
CID 131292332
1-(2-bromo-4-iodo-3-methylphenyl)-2-chloroethanone
CID 171010262
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone?
The IUPAC name of 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone (CID 171033536) is 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone?
The canonical SMILES for 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone is Cc1cc(Br)cc(C(=O)CCl)c1I.
What is the InChIKey of 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone?
The InChIKey is YCQGTSNCHNDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO/c1-5-2-6(10)3-7(9(5)12)8(13)4-11/h2-3H,4H2,1H3.
What are the key properties of 1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone?
1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone has a molecular weight of 373.42 g/mol, XLogP of 3.78, 2 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-3-methylphenyl)-2-chloroethanone is sourced from PubChem (CID 171033536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).