ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one

C13H19N3O2 — CID 169134483

IUPACethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one
SMILESC=CC(=O)N1CC(n2nc(C)ccc2=O)C1.CC
InChIInChI=1S/C11H13N3O2.C2H6/c1-3-10(15)13-6-9(7-13)14-11(16)5-4-8(2)12-14;1-2/h3-5,9H,1,6-7H2,2H3;1-2H3
InChIKeyFRLDZQQENMVVPP-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.15
Rot. Bonds2

About ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one

ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one (PubChem CID 169134483) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one.

Molecular Properties

Compound Nameethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one
PubChem CID169134483
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one
SMILESC=CC(=O)N1CC(n2nc(C)ccc2=O)C1.CC
InChIInChI=1S/C11H13N3O2.C2H6/c1-3-10(15)13-6-9(7-13)14-11(16)5-4-8(2)12-14;1-2/h3-5,9H,1,6-7H2,2H3;1-2H3
InChIKeyFRLDZQQENMVVPP-UHFFFAOYSA-N
XLogP1.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one?
The IUPAC name of ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one (CID 169134483) is ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one.
What is the SMILES notation for ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one?
The canonical SMILES for ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one is C=CC(=O)N1CC(n2nc(C)ccc2=O)C1.CC.
What is the InChIKey of ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one?
The InChIKey is FRLDZQQENMVVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C2H6/c1-3-10(15)13-6-9(7-13)14-11(16)5-4-8(2)12-14;1-2/h3-5,9H,1,6-7H2,2H3;1-2H3.
What are the key properties of ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one?
ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-2-(1-prop-2-enoylazetidin-3-yl)pyridazin-3-one is sourced from PubChem (CID 169134483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).