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

C9H14N2O3 — CID 105061941

IUPAC2-(4-hydroxybutyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCO)n1
InChIInChI=1S/C9H14N2O3/c1-14-8-4-5-9(13)11(10-8)6-2-3-7-12/h4-5,12H,2-3,6-7H2,1H3
InChIKeyMTTXKOVUWLAVMW-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.02
Rot. Bonds5

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

2-(4-hydroxybutyl)-6-methoxypyridazin-3-one (PubChem CID 105061941) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-6-methoxypyridazin-3-one
PubChem CID105061941
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(4-hydroxybutyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCO)n1
InChIInChI=1S/C9H14N2O3/c1-14-8-4-5-9(13)11(10-8)6-2-3-7-12/h4-5,12H,2-3,6-7H2,1H3
InChIKeyMTTXKOVUWLAVMW-UHFFFAOYSA-N
XLogP0.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxypyridazin-3-one?
The IUPAC name of 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one (CID 105061941) is 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCCCO)n1.
What is the InChIKey of 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one?
The InChIKey is MTTXKOVUWLAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-14-8-4-5-9(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-methoxypyridazin-3-one?
2-(4-hydroxybutyl)-6-methoxypyridazin-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).