2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone

C9H7BrCl2O2 — CID 116863835

IUPAC2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1C(=O)C(Cl)Br
InChIInChI=1S/C9H7BrCl2O2/c1-14-7-3-2-5(11)4-6(7)8(13)9(10)12/h2-4,9H,1H3
InChIKeyAEFRHJRHQSNROZ-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone

2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 116863835) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID116863835
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Name2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1C(=O)C(Cl)Br
InChIInChI=1S/C9H7BrCl2O2/c1-14-7-3-2-5(11)4-6(7)8(13)9(10)12/h2-4,9H,1H3
InChIKeyAEFRHJRHQSNROZ-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
5-chloro-2-methoxybenzoate
CID 6933314
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876
3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione
CID 82134939
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
1-(5-chloro-2-methoxyphenyl)-2-cyclohexyl-2-methoxyethanone
CID 116750880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone (CID 116863835) is 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone is COc1ccc(Cl)cc1C(=O)C(Cl)Br.
What is the InChIKey of 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is AEFRHJRHQSNROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c1-14-7-3-2-5(11)4-6(7)8(13)9(10)12/h2-4,9H,1H3.
What are the key properties of 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone?
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 297.96 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 116863835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).