4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one

C9H10I2N2O2 — CID 99983584

IUPAC4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one
SMILESO=c1c(I)c(I)cnn1C1CCOCC1
InChIInChI=1S/C9H10I2N2O2/c10-7-5-12-13(9(14)8(7)11)6-1-3-15-4-2-6/h5-6H,1-4H2
InChIKeyPJUPKCFPJQQCAN-UHFFFAOYSA-N
MW432.00 g/mol
LogP1.80
Rot. Bonds1

About 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one

4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one (PubChem CID 99983584) has the molecular formula C9H10I2N2O2 and a molecular weight of 432.00 g/mol. Its IUPAC name is 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one
PubChem CID99983584
Molecular FormulaC9H10I2N2O2
Molecular Weight432.00 g/mol
Exact Mass431.88
IUPAC Name4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one
SMILESO=c1c(I)c(I)cnn1C1CCOCC1
InChIInChI=1S/C9H10I2N2O2/c10-7-5-12-13(9(14)8(7)11)6-1-3-15-4-2-6/h5-6H,1-4H2
InChIKeyPJUPKCFPJQQCAN-UHFFFAOYSA-N
XLogP1.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.00
LogP ≤ 51.80
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 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one?
The IUPAC name of 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one (CID 99983584) is 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one.
What is the SMILES notation for 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one?
The canonical SMILES for 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one is O=c1c(I)c(I)cnn1C1CCOCC1.
What is the InChIKey of 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one?
The InChIKey is PJUPKCFPJQQCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I2N2O2/c10-7-5-12-13(9(14)8(7)11)6-1-3-15-4-2-6/h5-6H,1-4H2.
What are the key properties of 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one?
4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one has a molecular weight of 432.00 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diiodo-2-(oxan-4-yl)pyridazin-3-one is sourced from PubChem (CID 99983584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).