5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one

C12H17IN2O2 — CID 114623701

IUPAC5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one
SMILESCC1(C)CC(n2ncc(I)cc2=O)C(C)(C)O1
InChIInChI=1S/C12H17IN2O2/c1-11(2)6-9(12(3,4)17-11)15-10(16)5-8(13)7-14-15/h5,7,9H,6H2,1-4H3
InChIKeyYAGXIWSLSBUYFW-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.37
Rot. Bonds1

About 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one

5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one (PubChem CID 114623701) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one
PubChem CID114623701
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one
SMILESCC1(C)CC(n2ncc(I)cc2=O)C(C)(C)O1
InChIInChI=1S/C12H17IN2O2/c1-11(2)6-9(12(3,4)17-11)15-10(16)5-8(13)7-14-15/h5,7,9H,6H2,1-4H3
InChIKeyYAGXIWSLSBUYFW-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.37
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-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one (CID 114623701) is 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one is CC1(C)CC(n2ncc(I)cc2=O)C(C)(C)O1.
What is the InChIKey of 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one?
The InChIKey is YAGXIWSLSBUYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-11(2)6-9(12(3,4)17-11)15-10(16)5-8(13)7-14-15/h5,7,9H,6H2,1-4H3.
What are the key properties of 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one?
5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one has a molecular weight of 348.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one is sourced from PubChem (CID 114623701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).