[acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate

C9H10INO4 — CID 58308211

IUPAC[acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1cccnc1
InChIInChI=1S/C9H10INO4/c1-7(12)14-10(15-8(2)13)9-4-3-5-11-6-9/h3-6H,1-2H3
InChIKeyKTHKNEVAKQCGQE-UHFFFAOYSA-N
MW323.09 g/mol
LogP1.71
Rot. Bonds3

About [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate

[acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate (PubChem CID 58308211) has the molecular formula C9H10INO4 and a molecular weight of 323.09 g/mol. Its IUPAC name is [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate
PubChem CID58308211
Molecular FormulaC9H10INO4
Molecular Weight323.09 g/mol
Exact Mass322.97
IUPAC Name[acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1cccnc1
InChIInChI=1S/C9H10INO4/c1-7(12)14-10(15-8(2)13)9-4-3-5-11-6-9/h3-6H,1-2H3
InChIKeyKTHKNEVAKQCGQE-UHFFFAOYSA-N
XLogP1.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(pyridin-3-yl)-λ3-iodanyl] acetate?
The IUPAC name of [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate (CID 58308211) is [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate?
The canonical SMILES for [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1cccnc1.
What is the InChIKey of [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate?
The InChIKey is KTHKNEVAKQCGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4/c1-7(12)14-10(15-8(2)13)9-4-3-5-11-6-9/h3-6H,1-2H3.
What are the key properties of [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate?
[acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate has a molecular weight of 323.09 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(pyridin-3-yl)-λ3-iodanyl] acetate is sourced from PubChem (CID 58308211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).