5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one

C18H20N2O2 — CID 58092166

IUPAC5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one
SMILESCC#CCOc1c(CC)nn(C)c(=O)c1-c1ccccc1C
InChIInChI=1S/C18H20N2O2/c1-5-7-12-22-17-15(6-2)19-20(4)18(21)16(17)14-11-9-8-10-13(14)3/h8-11H,6,12H2,1-4H3
InChIKeyVNSZTWBTLVAVSW-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.72
Rot. Bonds4

About 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one

5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one (PubChem CID 58092166) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one
PubChem CID58092166
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one
SMILESCC#CCOc1c(CC)nn(C)c(=O)c1-c1ccccc1C
InChIInChI=1S/C18H20N2O2/c1-5-7-12-22-17-15(6-2)19-20(4)18(21)16(17)14-11-9-8-10-13(14)3/h8-11H,6,12H2,1-4H3
InChIKeyVNSZTWBTLVAVSW-UHFFFAOYSA-N
XLogP2.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.72
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 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one?
The IUPAC name of 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one (CID 58092166) is 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one?
The canonical SMILES for 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one is CC#CCOc1c(CC)nn(C)c(=O)c1-c1ccccc1C.
What is the InChIKey of 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one?
The InChIKey is VNSZTWBTLVAVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-5-7-12-22-17-15(6-2)19-20(4)18(21)16(17)14-11-9-8-10-13(14)3/h8-11H,6,12H2,1-4H3.
What are the key properties of 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one?
5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one has a molecular weight of 296.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 58092166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).