2-(4-hydroxybutyl)-5-iodopyridazin-3-one

C8H11IN2O2 — CID 114553666

IUPAC2-(4-hydroxybutyl)-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1CCCCO
InChIInChI=1S/C8H11IN2O2/c9-7-5-8(13)11(10-6-7)3-1-2-4-12/h5-6,12H,1-4H2
InChIKeyQBKJYRHQJCTMIL-UHFFFAOYSA-N
MW294.09 g/mol
LogP0.62
Rot. Bonds4

About 2-(4-hydroxybutyl)-5-iodopyridazin-3-one

2-(4-hydroxybutyl)-5-iodopyridazin-3-one (PubChem CID 114553666) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-5-iodopyridazin-3-one
PubChem CID114553666
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name2-(4-hydroxybutyl)-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1CCCCO
InChIInChI=1S/C8H11IN2O2/c9-7-5-8(13)11(10-6-7)3-1-2-4-12/h5-6,12H,1-4H2
InChIKeyQBKJYRHQJCTMIL-UHFFFAOYSA-N
XLogP0.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxybutyl)-5-methoxypyridazin-3-one
CID 9990317
5-Hydroxy-2-(4-hydroxybutyl)pyridazin-3-one
CID 54708485
2-(4-Hydroxybutyl)pyridazin-3-one
CID 62849433
2-(4-Hydroxybutyl)-5-methylpyridazin-3-one
CID 106548844
2-(6-Hydroxyhexyl)-5-iodopyridazin-3-one
CID 107706035
2-(3-Hydroxypropyl)-5-iodopyridazin-3-one
CID 114553325
2-(2-Hydroxyethyl)-5-iodopyridazin-3-one
CID 114553415
2-(5-Hydroxypentyl)-5-iodopyridazin-3-one
CID 114553543
2-(3-Hydroxy-2-methylpropyl)-5-iodopyridazin-3-one
CID 114553579
5-Iodo-2-(4-methoxybutyl)pyridazin-3-one
CID 114553672
5-Iodo-2-(oxolan-2-yl)pyridazin-3-one
CID 119054386
5-iodo-2-[(2R)-oxolan-2-yl]pyridazin-3-one
CID 124747298

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(4-hydroxybutyl)-5-iodopyridazin-3-one (CID 114553666) is 2-(4-hydroxybutyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(4-hydroxybutyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(4-hydroxybutyl)-5-iodopyridazin-3-one is O=c1cc(I)cnn1CCCCO.
What is the InChIKey of 2-(4-hydroxybutyl)-5-iodopyridazin-3-one?
The InChIKey is QBKJYRHQJCTMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c9-7-5-8(13)11(10-6-7)3-1-2-4-12/h5-6,12H,1-4H2.
What are the key properties of 2-(4-hydroxybutyl)-5-iodopyridazin-3-one?
2-(4-hydroxybutyl)-5-iodopyridazin-3-one has a molecular weight of 294.09 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).