6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one

C9H10N2O2 — CID 130119323

IUPAC6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one
SMILESC#CC(C)(O)c1ccc(=O)n(C)n1
InChIInChI=1S/C9H10N2O2/c1-4-9(2,13)7-5-6-8(12)11(3)10-7/h1,5-6,13H,2-3H3
InChIKeyAZJQZQSAEUHSCV-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.38
Rot. Bonds1

About 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one

6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one (PubChem CID 130119323) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one
PubChem CID130119323
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one
SMILESC#CC(C)(O)c1ccc(=O)n(C)n1
InChIInChI=1S/C9H10N2O2/c1-4-9(2,13)7-5-6-8(12)11(3)10-7/h1,5-6,13H,2-3H3
InChIKeyAZJQZQSAEUHSCV-UHFFFAOYSA-N
XLogP-0.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one?
The IUPAC name of 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one (CID 130119323) is 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one?
The canonical SMILES for 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one is C#CC(C)(O)c1ccc(=O)n(C)n1.
What is the InChIKey of 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one?
The InChIKey is AZJQZQSAEUHSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-4-9(2,13)7-5-6-8(12)11(3)10-7/h1,5-6,13H,2-3H3.
What are the key properties of 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one?
6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one has a molecular weight of 178.19 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxybut-3-yn-2-yl)-2-methylpyridazin-3-one is sourced from PubChem (CID 130119323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).