[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide

C8H8IN3O2 — CID 100924232

IUPAC[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide
SMILESCC(=O)OI(#[N+]N=[N-])c1ccccc1
InChIInChI=1S/C8H8IN3O2/c1-7(13)14-9(11-12-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyZCSOREBBSWIHHG-UHFFFAOYSA-N
MW305.08 g/mol
LogP3.07
Rot. Bonds

About [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide

[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide (PubChem CID 100924232) has the molecular formula C8H8IN3O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide
PubChem CID100924232
Molecular FormulaC8H8IN3O2
Molecular Weight305.08 g/mol
Exact Mass304.97
IUPAC Name[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide
SMILESCC(=O)OI(#[N+]N=[N-])c1ccccc1
InChIInChI=1S/C8H8IN3O2/c1-7(13)14-9(11-12-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyZCSOREBBSWIHHG-UHFFFAOYSA-N
XLogP3.07
TPSA65.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene
CID 159602441
[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
CID 160814180
ethaneperoxoic acid;toluene
CID 158922326
methyl benzoate azide
CID 161139797
1-diazo-1-phenylpropan-2-one
CID 72828466
[(E)-1-phenylethylideneamino] acetate
CID 5392489
CID 162308474
CID 162308474
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
CID 57372595
[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate
CID 135013411
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide?
The IUPAC name of [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide (CID 100924232) is [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide.
What is the SMILES notation for [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide?
The canonical SMILES for [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide is CC(=O)OI(#[N+]N=[N-])c1ccccc1.
What is the InChIKey of [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide?
The InChIKey is ZCSOREBBSWIHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3O2/c1-7(13)14-9(11-12-10)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide?
[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide has a molecular weight of 305.08 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide is sourced from PubChem (CID 100924232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).