5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one

C15H20N2O2 — CID 157157428

IUPAC5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one
SMILESC=C1CCC(n2ncc(C(C)(C)C)cc2=O)C(=O)C1
InChIInChI=1S/C15H20N2O2/c1-10-5-6-12(13(18)7-10)17-14(19)8-11(9-16-17)15(2,3)4/h8-9,12H,1,5-7H2,2-4H3
InChIKeyXLFHZZMZBBATDN-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.39
Rot. Bonds1

About 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one

5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one (PubChem CID 157157428) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one
PubChem CID157157428
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one
SMILESC=C1CCC(n2ncc(C(C)(C)C)cc2=O)C(=O)C1
InChIInChI=1S/C15H20N2O2/c1-10-5-6-12(13(18)7-10)17-14(19)8-11(9-16-17)15(2,3)4/h8-9,12H,1,5-7H2,2-4H3
InChIKeyXLFHZZMZBBATDN-UHFFFAOYSA-N
XLogP2.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one?
The IUPAC name of 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one (CID 157157428) is 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one.
What is the SMILES notation for 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one?
The canonical SMILES for 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one is C=C1CCC(n2ncc(C(C)(C)C)cc2=O)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one?
The InChIKey is XLFHZZMZBBATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-5-6-12(13(18)7-10)17-14(19)8-11(9-16-17)15(2,3)4/h8-9,12H,1,5-7H2,2-4H3.
What are the key properties of 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one?
5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one has a molecular weight of 260.34 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-methylidene-2-oxocyclohexyl)pyridazin-3-one is sourced from PubChem (CID 157157428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).