2-(3-hydroxybutyl)-5-iodopyridazin-3-one

C8H11IN2O2 — CID 126995963

IUPAC2-(3-hydroxybutyl)-5-iodopyridazin-3-one
SMILESCC(O)CCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2O2/c1-6(12)2-3-11-8(13)4-7(9)5-10-11/h4-6,12H,2-3H2,1H3
InChIKeyNBTJBSGLHJGJDD-UHFFFAOYSA-N
MW294.09 g/mol
LogP0.62
Rot. Bonds3

About 2-(3-hydroxybutyl)-5-iodopyridazin-3-one

2-(3-hydroxybutyl)-5-iodopyridazin-3-one (PubChem CID 126995963) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-5-iodopyridazin-3-one
PubChem CID126995963
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name2-(3-hydroxybutyl)-5-iodopyridazin-3-one
SMILESCC(O)CCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2O2/c1-6(12)2-3-11-8(13)4-7(9)5-10-11/h4-6,12H,2-3H2,1H3
InChIKeyNBTJBSGLHJGJDD-UHFFFAOYSA-N
XLogP0.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 50.62
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
5-Hydroxy-2-(4-hydroxybutyl)pyridazin-3-one
CID 54708485
2-(3-Hydroxybutyl)pyridazin-3-one
CID 62850510
5-Iodo-2-(3-methoxy-3-methylbutyl)pyridazin-3-one
CID 103036351
2-(3-Hydroxypropyl)-5-methylpyridazin-3-one
CID 106548845
2-(3-Hydroxy-2-methylpropyl)-5-methylpyridazin-3-one
CID 106548850
2-(3-Hydroxybutyl)-5-methylpyridazin-3-one
CID 106548855
2-(2-Hydroxybutyl)-5-methylpyridazin-3-one
CID 106548856
2-(6-Hydroxyhexyl)-5-iodopyridazin-3-one
CID 107706035
5-(Diethylamino)-2-(3-hydroxybutyl)pyridazin-3-one
CID 113579618
5-(Dimethylamino)-2-(3-hydroxybutyl)pyridazin-3-one
CID 114396370
5-[Ethyl(methyl)amino]-2-(3-hydroxybutyl)pyridazin-3-one
CID 114396530

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(3-hydroxybutyl)-5-iodopyridazin-3-one (CID 126995963) is 2-(3-hydroxybutyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(3-hydroxybutyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(3-hydroxybutyl)-5-iodopyridazin-3-one is CC(O)CCn1ncc(I)cc1=O.
What is the InChIKey of 2-(3-hydroxybutyl)-5-iodopyridazin-3-one?
The InChIKey is NBTJBSGLHJGJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c1-6(12)2-3-11-8(13)4-7(9)5-10-11/h4-6,12H,2-3H2,1H3.
What are the key properties of 2-(3-hydroxybutyl)-5-iodopyridazin-3-one?
2-(3-hydroxybutyl)-5-iodopyridazin-3-one has a molecular weight of 294.09 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 126995963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).