1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one

C10H10N2O — CID 105076361

IUPAC1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(C)nnc1C
InChIInChI=1S/C10H10N2O/c1-4-5-10(13)9-6-7(2)11-12-8(9)3/h1,6H,5H2,2-3H3
InChIKeyZDNIVYWRMZACEE-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.30
Rot. Bonds2

About 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one

1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one (PubChem CID 105076361) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one
PubChem CID105076361
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(C)nnc1C
InChIInChI=1S/C10H10N2O/c1-4-5-10(13)9-6-7(2)11-12-8(9)3/h1,6H,5H2,2-3H3
InChIKeyZDNIVYWRMZACEE-UHFFFAOYSA-N
XLogP1.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.30
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-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one?
The IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one (CID 105076361) is 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one?
The canonical SMILES for 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one is C#CCC(=O)c1cc(C)nnc1C.
What is the InChIKey of 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one?
The InChIKey is ZDNIVYWRMZACEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-4-5-10(13)9-6-7(2)11-12-8(9)3/h1,6H,5H2,2-3H3.
What are the key properties of 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one?
1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one has a molecular weight of 174.20 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyridazin-4-yl)but-3-yn-1-one is sourced from PubChem (CID 105076361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).