2-(4-hydroxybutyl)-6-methylpyridazin-3-one

C9H14N2O2 — CID 62924071

IUPAC2-(4-hydroxybutyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCCCO)n1
InChIInChI=1S/C9H14N2O2/c1-8-4-5-9(13)11(10-8)6-2-3-7-12/h4-5,12H,2-3,6-7H2,1H3
InChIKeySJYUMXYVGSMYHM-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.32
Rot. Bonds4

About 2-(4-hydroxybutyl)-6-methylpyridazin-3-one

2-(4-hydroxybutyl)-6-methylpyridazin-3-one (PubChem CID 62924071) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-6-methylpyridazin-3-one
PubChem CID62924071
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(4-hydroxybutyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCCCO)n1
InChIInChI=1S/C9H14N2O2/c1-8-4-5-9(13)11(10-8)6-2-3-7-12/h4-5,12H,2-3,6-7H2,1H3
InChIKeySJYUMXYVGSMYHM-UHFFFAOYSA-N
XLogP0.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(4-hydroxybutyl)-6-methylpyridazin-3-one (CID 62924071) is 2-(4-hydroxybutyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(4-hydroxybutyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(4-hydroxybutyl)-6-methylpyridazin-3-one is Cc1ccc(=O)n(CCCCO)n1.
What is the InChIKey of 2-(4-hydroxybutyl)-6-methylpyridazin-3-one?
The InChIKey is SJYUMXYVGSMYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8-4-5-9(13)11(10-8)6-2-3-7-12/h4-5,12H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-hydroxybutyl)-6-methylpyridazin-3-one?
2-(4-hydroxybutyl)-6-methylpyridazin-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 62924071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).