2-but-3-ynylpyridazin-3-one

C8H8N2O — CID 63655432

IUPAC2-but-3-ynylpyridazin-3-one
SMILESC#CCCn1ncccc1=O
InChIInChI=1S/C8H8N2O/c1-2-3-7-10-8(11)5-4-6-9-10/h1,4-6H,3,7H2
InChIKeyAGONAYHPJOKCKW-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.27
Rot. Bonds2

About 2-but-3-ynylpyridazin-3-one

2-but-3-ynylpyridazin-3-one (PubChem CID 63655432) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-but-3-ynylpyridazin-3-one.

Molecular Properties

Compound Name2-but-3-ynylpyridazin-3-one
PubChem CID63655432
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-but-3-ynylpyridazin-3-one
SMILESC#CCCn1ncccc1=O
InChIInChI=1S/C8H8N2O/c1-2-3-7-10-8(11)5-4-6-9-10/h1,4-6H,3,7H2
InChIKeyAGONAYHPJOKCKW-UHFFFAOYSA-N
XLogP0.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.27
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 2-but-3-ynylpyridazin-3-one?
The IUPAC name of 2-but-3-ynylpyridazin-3-one (CID 63655432) is 2-but-3-ynylpyridazin-3-one.
What is the SMILES notation for 2-but-3-ynylpyridazin-3-one?
The canonical SMILES for 2-but-3-ynylpyridazin-3-one is C#CCCn1ncccc1=O.
What is the InChIKey of 2-but-3-ynylpyridazin-3-one?
The InChIKey is AGONAYHPJOKCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-2-3-7-10-8(11)5-4-6-9-10/h1,4-6H,3,7H2.
What are the key properties of 2-but-3-ynylpyridazin-3-one?
2-but-3-ynylpyridazin-3-one has a molecular weight of 148.16 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylpyridazin-3-one is sourced from PubChem (CID 63655432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).