[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate

C11H12BrIO4 — CID 121218050

IUPAC[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(CBr)cc1
InChIInChI=1S/C11H12BrIO4/c1-8(14)16-13(17-9(2)15)11-5-3-10(7-12)4-6-11/h3-6H,7H2,1-2H3
InChIKeyORSXIFVTCOXICV-UHFFFAOYSA-N
MW415.02 g/mol
LogP3.21
Rot. Bonds4

About [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate

[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate (PubChem CID 121218050) has the molecular formula C11H12BrIO4 and a molecular weight of 415.02 g/mol. Its IUPAC name is [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate
PubChem CID121218050
Molecular FormulaC11H12BrIO4
Molecular Weight415.02 g/mol
Exact Mass413.90
IUPAC Name[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(CBr)cc1
InChIInChI=1S/C11H12BrIO4/c1-8(14)16-13(17-9(2)15)11-5-3-10(7-12)4-6-11/h3-6H,7H2,1-2H3
InChIKeyORSXIFVTCOXICV-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.02
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate?
The IUPAC name of [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate (CID 121218050) is [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1ccc(CBr)cc1.
What is the InChIKey of [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate?
The InChIKey is ORSXIFVTCOXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO4/c1-8(14)16-13(17-9(2)15)11-5-3-10(7-12)4-6-11/h3-6H,7H2,1-2H3.
What are the key properties of [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate?
[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate has a molecular weight of 415.02 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate is sourced from PubChem (CID 121218050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).