5-iodo-2-(oxolan-2-yl)pyridazin-3-one

C8H9IN2O2 — CID 119054386

IUPAC5-iodo-2-(oxolan-2-yl)pyridazin-3-one
SMILESO=c1cc(I)cnn1C1CCCO1
InChIInChI=1S/C8H9IN2O2/c9-6-4-7(12)11(10-5-6)8-2-1-3-13-8/h4-5,8H,1-3H2
InChIKeyREJKBSYWBMGFFG-UHFFFAOYSA-N
MW292.08 g/mol
LogP1.16
Rot. Bonds1

About 5-iodo-2-(oxolan-2-yl)pyridazin-3-one

5-iodo-2-(oxolan-2-yl)pyridazin-3-one (PubChem CID 119054386) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is 5-iodo-2-(oxolan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(oxolan-2-yl)pyridazin-3-one
PubChem CID119054386
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name5-iodo-2-(oxolan-2-yl)pyridazin-3-one
SMILESO=c1cc(I)cnn1C1CCCO1
InChIInChI=1S/C8H9IN2O2/c9-6-4-7(12)11(10-5-6)8-2-1-3-13-8/h4-5,8H,1-3H2
InChIKeyREJKBSYWBMGFFG-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 51.16
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-(oxolan-2-yl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(oxolan-2-yl)pyridazin-3-one (CID 119054386) is 5-iodo-2-(oxolan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(oxolan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(oxolan-2-yl)pyridazin-3-one is O=c1cc(I)cnn1C1CCCO1.
What is the InChIKey of 5-iodo-2-(oxolan-2-yl)pyridazin-3-one?
The InChIKey is REJKBSYWBMGFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2/c9-6-4-7(12)11(10-5-6)8-2-1-3-13-8/h4-5,8H,1-3H2.
What are the key properties of 5-iodo-2-(oxolan-2-yl)pyridazin-3-one?
5-iodo-2-(oxolan-2-yl)pyridazin-3-one has a molecular weight of 292.08 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxolan-2-yl)pyridazin-3-one is sourced from PubChem (CID 119054386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).