[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane

C17H19I2NO4 — CID 160814180

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
SMILESC/N=I/c1ccccc1.CC(=O)OI(OC(C)=O)c1ccccc1
InChIInChI=1S/C10H11IO4.C7H8IN/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-9-8-7-5-3-2-4-6-7/h3-7H,1-2H3;2-6H,1H3
InChIKeySERQIDVAMFGRAH-UHFFFAOYSA-N
MW555.15 g/mol
LogP4.96
Rot. Bonds4

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane

[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane (PubChem CID 160814180) has the molecular formula C17H19I2NO4 and a molecular weight of 555.15 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
PubChem CID160814180
Molecular FormulaC17H19I2NO4
Molecular Weight555.15 g/mol
Exact Mass554.94
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
SMILESC/N=I/c1ccccc1.CC(=O)OI(OC(C)=O)c1ccccc1
InChIInChI=1S/C10H11IO4.C7H8IN/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-9-8-7-5-3-2-4-6-7/h3-7H,1-2H3;2-6H,1H3
InChIKeySERQIDVAMFGRAH-UHFFFAOYSA-N
XLogP4.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.15
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane 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 [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane (CID 160814180) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane is C/N=I/c1ccccc1.CC(=O)OI(OC(C)=O)c1ccccc1.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane?
The InChIKey is SERQIDVAMFGRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4.C7H8IN/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-9-8-7-5-3-2-4-6-7/h3-7H,1-2H3;2-6H,1H3.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane has a molecular weight of 555.15 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane is sourced from PubChem (CID 160814180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).