5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one

C12H15IN2O2 — CID 114553457

IUPAC5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one
SMILESO=c1cc(I)cnn1C1CCOC2(CCC2)C1
InChIInChI=1S/C12H15IN2O2/c13-9-6-11(16)15(14-8-9)10-2-5-17-12(7-10)3-1-4-12/h6,8,10H,1-5,7H2
InChIKeyWEXWNENMBRABSR-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.12
Rot. Bonds1

About 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one

5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one (PubChem CID 114553457) has the molecular formula C12H15IN2O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one
PubChem CID114553457
Molecular FormulaC12H15IN2O2
Molecular Weight346.17 g/mol
Exact Mass346.02
IUPAC Name5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one
SMILESO=c1cc(I)cnn1C1CCOC2(CCC2)C1
InChIInChI=1S/C12H15IN2O2/c13-9-6-11(16)15(14-8-9)10-2-5-17-12(7-10)3-1-4-12/h6,8,10H,1-5,7H2
InChIKeyWEXWNENMBRABSR-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.12
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 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one (CID 114553457) is 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one is O=c1cc(I)cnn1C1CCOC2(CCC2)C1.
What is the InChIKey of 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one?
The InChIKey is WEXWNENMBRABSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O2/c13-9-6-11(16)15(14-8-9)10-2-5-17-12(7-10)3-1-4-12/h6,8,10H,1-5,7H2.
What are the key properties of 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one?
5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one has a molecular weight of 346.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one is sourced from PubChem (CID 114553457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).