6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one

C12H18N2O — CID 86768958

IUPAC6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one
SMILESC=C(C)Cn1nc(C(C)(C)C)ccc1=O
InChIInChI=1S/C12H18N2O/c1-9(2)8-14-11(15)7-6-10(13-14)12(3,4)5/h6-7H,1,8H2,2-5H3
InChIKeyOXHILESOLUUPML-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.12
Rot. Bonds2

About 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one

6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one (PubChem CID 86768958) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one
PubChem CID86768958
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one
SMILESC=C(C)Cn1nc(C(C)(C)C)ccc1=O
InChIInChI=1S/C12H18N2O/c1-9(2)8-14-11(15)7-6-10(13-14)12(3,4)5/h6-7H,1,8H2,2-5H3
InChIKeyOXHILESOLUUPML-UHFFFAOYSA-N
XLogP2.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one (CID 86768958) is 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one is C=C(C)Cn1nc(C(C)(C)C)ccc1=O.
What is the InChIKey of 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one?
The InChIKey is OXHILESOLUUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9(2)8-14-11(15)7-6-10(13-14)12(3,4)5/h6-7H,1,8H2,2-5H3.
What are the key properties of 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one?
6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-methylprop-2-enyl)pyridazin-3-one is sourced from PubChem (CID 86768958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).