1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one

C11H12BrIO2 — CID 134616284

IUPAC1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
SMILESCCOc1ccc(I)cc1CC(=O)CBr
InChIInChI=1S/C11H12BrIO2/c1-2-15-11-4-3-9(13)5-8(11)6-10(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeyWJJNPAILAOHHOR-UHFFFAOYSA-N
MW383.02 g/mol
LogP3.20
Rot. Bonds5

About 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one

1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one (PubChem CID 134616284) has the molecular formula C11H12BrIO2 and a molecular weight of 383.02 g/mol. Its IUPAC name is 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
PubChem CID134616284
Molecular FormulaC11H12BrIO2
Molecular Weight383.02 g/mol
Exact Mass381.91
IUPAC Name1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
SMILESCCOc1ccc(I)cc1CC(=O)CBr
InChIInChI=1S/C11H12BrIO2/c1-2-15-11-4-3-9(13)5-8(11)6-10(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeyWJJNPAILAOHHOR-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one 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

1-bromo-3-(2-ethyl-4-iodophenyl)propan-2-one
CID 134616311
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
N-[(2-ethoxy-5-iodophenyl)methyl]propan-2-amine
CID 2988040
1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one
CID 134616886
1-ethoxy-2-fluoro-4-iodobenzene
CID 50998221

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one (CID 134616284) is 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one is CCOc1ccc(I)cc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one?
The InChIKey is WJJNPAILAOHHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO2/c1-2-15-11-4-3-9(13)5-8(11)6-10(14)7-12/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one?
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one has a molecular weight of 383.02 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one is sourced from PubChem (CID 134616284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).