[bromo-(2-iodophenyl)methyl] acetate

C9H8BrIO2 — CID 150189373

IUPAC[bromo-(2-iodophenyl)methyl] acetate
SMILESCC(=O)OC(Br)c1ccccc1I
InChIInChI=1S/C9H8BrIO2/c1-6(12)13-9(10)7-4-2-3-5-8(7)11/h2-5,9H,1H3
InChIKeyFNCONPCVAHVYON-UHFFFAOYSA-N
MW354.97 g/mol
LogP3.25
Rot. Bonds2

About [bromo-(2-iodophenyl)methyl] acetate

[bromo-(2-iodophenyl)methyl] acetate (PubChem CID 150189373) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is [bromo-(2-iodophenyl)methyl] acetate.

Molecular Properties

Compound Name[bromo-(2-iodophenyl)methyl] acetate
PubChem CID150189373
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Name[bromo-(2-iodophenyl)methyl] acetate
SMILESCC(=O)OC(Br)c1ccccc1I
InChIInChI=1S/C9H8BrIO2/c1-6(12)13-9(10)7-4-2-3-5-8(7)11/h2-5,9H,1H3
InChIKeyFNCONPCVAHVYON-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 53.25
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 [bromo-(2-iodophenyl)methyl] acetate 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

methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
2-(2-iodophenyl)propanedioic acid
CID 172796761
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
(2S)-2-hydroxy-2-(2-iodophenyl)acetic acid
CID 139199353
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
[bromo-(3-fluorophenyl)methyl] acetate
CID 174595381
[acetyloxy-[3-ethyl-4-[1-(2-iodophenyl)ethylamino]phenyl]methyl] acetate
CID 146894861
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
2-chloro-2-(2-iodophenyl)acetyl chloride
CID 150251257
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322

Frequently Asked Questions

What is the IUPAC name of [bromo-(2-iodophenyl)methyl] acetate?
The IUPAC name of [bromo-(2-iodophenyl)methyl] acetate (CID 150189373) is [bromo-(2-iodophenyl)methyl] acetate.
What is the SMILES notation for [bromo-(2-iodophenyl)methyl] acetate?
The canonical SMILES for [bromo-(2-iodophenyl)methyl] acetate is CC(=O)OC(Br)c1ccccc1I.
What is the InChIKey of [bromo-(2-iodophenyl)methyl] acetate?
The InChIKey is FNCONPCVAHVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c1-6(12)13-9(10)7-4-2-3-5-8(7)11/h2-5,9H,1H3.
What are the key properties of [bromo-(2-iodophenyl)methyl] acetate?
[bromo-(2-iodophenyl)methyl] acetate has a molecular weight of 354.97 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(2-iodophenyl)methyl] acetate is sourced from PubChem (CID 150189373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).