1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one

C11H12N2O — CID 105076474

IUPAC1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(C)nnc1CC
InChIInChI=1S/C11H12N2O/c1-4-6-11(14)9-7-8(3)12-13-10(9)5-2/h1,7H,5-6H2,2-3H3
InChIKeyQFAFKPJUBYFNNL-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.55
Rot. Bonds3

About 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one

1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one (PubChem CID 105076474) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one
PubChem CID105076474
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(C)nnc1CC
InChIInChI=1S/C11H12N2O/c1-4-6-11(14)9-7-8(3)12-13-10(9)5-2/h1,7H,5-6H2,2-3H3
InChIKeyQFAFKPJUBYFNNL-UHFFFAOYSA-N
XLogP1.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one?
The IUPAC name of 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one (CID 105076474) is 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one?
The canonical SMILES for 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one is C#CCC(=O)c1cc(C)nnc1CC.
What is the InChIKey of 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one?
The InChIKey is QFAFKPJUBYFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-4-6-11(14)9-7-8(3)12-13-10(9)5-2/h1,7H,5-6H2,2-3H3.
What are the key properties of 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one?
1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-6-methylpyridazin-4-yl)but-3-yn-1-one is sourced from PubChem (CID 105076474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).