2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one

C9H13IN2O2 — CID 114553584

IUPAC2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one
SMILESCC(C)(O)CCn1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O2/c1-9(2,14)3-4-12-8(13)5-7(10)6-11-12/h5-6,14H,3-4H2,1-2H3
InChIKeyJRRPSVJHEQTKNW-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.01
Rot. Bonds3

About 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one

2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one (PubChem CID 114553584) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one
PubChem CID114553584
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one
SMILESCC(C)(O)CCn1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O2/c1-9(2,14)3-4-12-8(13)5-7(10)6-11-12/h5-6,14H,3-4H2,1-2H3
InChIKeyJRRPSVJHEQTKNW-UHFFFAOYSA-N
XLogP1.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-Hydroxy-3-methylbutyl)pyridazin-3-one
CID 79361386
5-Iodo-2-(3-methoxy-3-methylbutyl)pyridazin-3-one
CID 103036351
2-(3-Hydroxy-3-methylbutyl)-5-methylpyridazin-3-one
CID 106548857
5-(Diethylamino)-2-(3-hydroxy-3-methylbutyl)pyridazin-3-one
CID 113579619
5-(Dimethylamino)-2-(3-hydroxy-3-methylbutyl)pyridazin-3-one
CID 114396374
5-[Ethyl(methyl)amino]-2-(3-hydroxy-3-methylbutyl)pyridazin-3-one
CID 114396538
2-(3-Hydroxy-3-methylbutyl)-5-[methyl(propyl)amino]pyridazin-3-one
CID 114396664
5-Iodo-2-(3-methylbutyl)pyridazin-3-one
CID 114553309
2-Butyl-5-iodopyridazin-3-one
CID 114553313
2-(3,3-Dimethylbutyl)-5-iodopyridazin-3-one
CID 114553420
5-Iodo-2-(2-methylbutyl)pyridazin-3-one
CID 114553550
2-(3-Hydroxy-2-methylpropyl)-5-iodopyridazin-3-one
CID 114553579

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one (CID 114553584) is 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one is CC(C)(O)CCn1ncc(I)cc1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
The InChIKey is JRRPSVJHEQTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-9(2,14)3-4-12-8(13)5-7(10)6-11-12/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one has a molecular weight of 308.12 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).