2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one

C13H19N3O2 — CID 72849993

IUPAC2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(C)=CCn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C13H19N3O2/c1-11(2)3-4-16-13(17)9-12(10-14-16)15-5-7-18-8-6-15/h3,9-10H,4-8H2,1-2H3
InChIKeyXCRSPQLLYYYVOE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.05
Rot. Bonds3

About 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one

2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one (PubChem CID 72849993) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
PubChem CID72849993
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(C)=CCn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C13H19N3O2/c1-11(2)3-4-16-13(17)9-12(10-14-16)15-5-7-18-8-6-15/h3,9-10H,4-8H2,1-2H3
InChIKeyXCRSPQLLYYYVOE-UHFFFAOYSA-N
XLogP1.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one (CID 72849993) is 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one is CC(C)=CCn1ncc(N2CCOCC2)cc1=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one?
The InChIKey is XCRSPQLLYYYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-11(2)3-4-16-13(17)9-12(10-14-16)15-5-7-18-8-6-15/h3,9-10H,4-8H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one?
2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 72849993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).