2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone

C11H12BrClO2 — CID 116863877

IUPAC2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone
SMILESCOc1c(C)cc(C)cc1C(=O)C(Cl)Br
InChIInChI=1S/C11H12BrClO2/c1-6-4-7(2)10(15-3)8(5-6)9(14)11(12)13/h4-5,11H,1-3H3
InChIKeyUOERHDCNRPJWMC-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.45
Rot. Bonds3

About 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone

2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone (PubChem CID 116863877) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone
PubChem CID116863877
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone
SMILESCOc1c(C)cc(C)cc1C(=O)C(Cl)Br
InChIInChI=1S/C11H12BrClO2/c1-6-4-7(2)10(15-3)8(5-6)9(14)11(12)13/h4-5,11H,1-3H3
InChIKeyUOERHDCNRPJWMC-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
1-(2-methoxy-3,5-dimethylphenyl)-3-methyl-2-(methylaminomethyl)butan-1-one
CID 116923528
1-(2-methoxy-3,5-dimethylphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116918725
methyl 5-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82349209
3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82322782
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid
CID 116866127
2-methoxy-N',3,5-trimethylbenzenecarboximidamide
CID 116827784

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone?
The IUPAC name of 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone (CID 116863877) is 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone is COc1c(C)cc(C)cc1C(=O)C(Cl)Br.
What is the InChIKey of 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone?
The InChIKey is UOERHDCNRPJWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-6-4-7(2)10(15-3)8(5-6)9(14)11(12)13/h4-5,11H,1-3H3.
What are the key properties of 2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone?
2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone has a molecular weight of 291.57 g/mol, XLogP of 3.45, 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-(2-methoxy-3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 116863877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).