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

C9H13IN2O2 — CID 130495494

IUPAC2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one
SMILESCC(C)C(O)Cn1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O2/c1-6(2)8(13)5-12-9(14)3-7(10)4-11-12/h3-4,6,8,13H,5H2,1-2H3
InChIKeyCWDFVTWJWUONKD-UHFFFAOYSA-N
MW308.12 g/mol
LogP0.86
Rot. Bonds3

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

2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one (PubChem CID 130495494) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one
PubChem CID130495494
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one
SMILESCC(C)C(O)Cn1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O2/c1-6(2)8(13)5-12-9(14)3-7(10)4-11-12/h3-4,6,8,13H,5H2,1-2H3
InChIKeyCWDFVTWJWUONKD-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
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-(2-Hydroxybutyl)pyridazin-3-one
CID 62849611
2-(2-Hydroxy-3,3-dimethylbutyl)pyridazin-3-one
CID 62849795
2-(2-Hydroxy-3-methylpentyl)pyridazin-3-one
CID 80448787
2-(2-Hydroxy-3-methylbutyl)pyridazin-3-one
CID 80449215
2-(2-Hydroxypropyl)-5-methylpyridazin-3-one
CID 106548847
2-(3-Hydroxybutan-2-yl)-5-methylpyridazin-3-one
CID 106548854
2-(3-Hydroxybutyl)-5-methylpyridazin-3-one
CID 106548855
2-(2-Hydroxybutyl)-5-methylpyridazin-3-one
CID 106548856
2-(2-Hydroxy-3-methylpentyl)-5-methylpyridazin-3-one
CID 106548970
2-(2-Hydroxy-3-methylbutyl)-5-methylpyridazin-3-one
CID 106548977
2-[(2R)-2-hydroxypropyl]-5-methylpyridazin-3-one
CID 106548983
2-(2-Hydroxy-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548994

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one (CID 130495494) is 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one is CC(C)C(O)Cn1ncc(I)cc1=O.
What is the InChIKey of 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
The InChIKey is CWDFVTWJWUONKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-6(2)8(13)5-12-9(14)3-7(10)4-11-12/h3-4,6,8,13H,5H2,1-2H3.
What are the key properties of 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one?
2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one has a molecular weight of 308.12 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methylbutyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 130495494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).