2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone

C9H8BrClO2 — CID 10611613

IUPAC2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)cc1Cl
InChIInChI=1S/C9H8BrClO2/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4H,5H2,1H3
InChIKeyOIMMLGVIZOHKSH-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.93
Rot. Bonds3

About 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone

2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 10611613) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID10611613
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)cc1Cl
InChIInChI=1S/C9H8BrClO2/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4H,5H2,1H3
InChIKeyOIMMLGVIZOHKSH-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone (CID 10611613) is 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CBr)cc1Cl.
What is the InChIKey of 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is OIMMLGVIZOHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone?
2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 263.52 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 10611613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).