2-but-3-ynyl-6-methoxypyridazin-3-one

C9H10N2O2 — CID 105061954

IUPAC2-but-3-ynyl-6-methoxypyridazin-3-one
SMILESC#CCCn1nc(OC)ccc1=O
InChIInChI=1S/C9H10N2O2/c1-3-4-7-11-9(12)6-5-8(10-11)13-2/h1,5-6H,4,7H2,2H3
InChIKeyYNQCONRFGIAOHN-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.28
Rot. Bonds3

About 2-but-3-ynyl-6-methoxypyridazin-3-one

2-but-3-ynyl-6-methoxypyridazin-3-one (PubChem CID 105061954) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-but-3-ynyl-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-but-3-ynyl-6-methoxypyridazin-3-one
PubChem CID105061954
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2-but-3-ynyl-6-methoxypyridazin-3-one
SMILESC#CCCn1nc(OC)ccc1=O
InChIInChI=1S/C9H10N2O2/c1-3-4-7-11-9(12)6-5-8(10-11)13-2/h1,5-6H,4,7H2,2H3
InChIKeyYNQCONRFGIAOHN-UHFFFAOYSA-N
XLogP0.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.28
H-Bond Donors ≤ 50
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 2-but-3-ynyl-6-methoxypyridazin-3-one?
The IUPAC name of 2-but-3-ynyl-6-methoxypyridazin-3-one (CID 105061954) is 2-but-3-ynyl-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-but-3-ynyl-6-methoxypyridazin-3-one?
The canonical SMILES for 2-but-3-ynyl-6-methoxypyridazin-3-one is C#CCCn1nc(OC)ccc1=O.
What is the InChIKey of 2-but-3-ynyl-6-methoxypyridazin-3-one?
The InChIKey is YNQCONRFGIAOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-3-4-7-11-9(12)6-5-8(10-11)13-2/h1,5-6H,4,7H2,2H3.
What are the key properties of 2-but-3-ynyl-6-methoxypyridazin-3-one?
2-but-3-ynyl-6-methoxypyridazin-3-one has a molecular weight of 178.19 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).