[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate

C10H10BrIO4 — CID 177460813

IUPAC[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccccc1Br
InChIInChI=1S/C10H10BrIO4/c1-7(13)15-12(16-8(2)14)10-6-4-3-5-9(10)11/h3-6H,1-2H3
InChIKeyUPFIHTIWZLSPIV-UHFFFAOYSA-N
MW400.99 g/mol
LogP3.08
Rot. Bonds3

About [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate

[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate (PubChem CID 177460813) has the molecular formula C10H10BrIO4 and a molecular weight of 400.99 g/mol. Its IUPAC name is [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate
PubChem CID177460813
Molecular FormulaC10H10BrIO4
Molecular Weight400.99 g/mol
Exact Mass399.88
IUPAC Name[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccccc1Br
InChIInChI=1S/C10H10BrIO4/c1-7(13)15-12(16-8(2)14)10-6-4-3-5-9(10)11/h3-6H,1-2H3
InChIKeyUPFIHTIWZLSPIV-UHFFFAOYSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate?
The IUPAC name of [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate (CID 177460813) is [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1ccccc1Br.
What is the InChIKey of [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate?
The InChIKey is UPFIHTIWZLSPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO4/c1-7(13)15-12(16-8(2)14)10-6-4-3-5-9(10)11/h3-6H,1-2H3.
What are the key properties of [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate?
[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate has a molecular weight of 400.99 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate is sourced from PubChem (CID 177460813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).