6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione

C11H14N2O3 — CID 78059196

IUPAC6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione
SMILESO=C1C=C(CCC2CCOCC2)N=NC1=O
InChIInChI=1S/C11H14N2O3/c14-10-7-9(12-13-11(10)15)2-1-8-3-5-16-6-4-8/h7-8H,1-6H2
InChIKeyWQSOFPMLUWUHPR-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.64
Rot. Bonds3

About 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione

6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione (PubChem CID 78059196) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione.

Molecular Properties

Compound Name6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione
PubChem CID78059196
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione
SMILESO=C1C=C(CCC2CCOCC2)N=NC1=O
InChIInChI=1S/C11H14N2O3/c14-10-7-9(12-13-11(10)15)2-1-8-3-5-16-6-4-8/h7-8H,1-6H2
InChIKeyWQSOFPMLUWUHPR-UHFFFAOYSA-N
XLogP1.64
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10463663, Example 16
CID 78059222
6-(Oxan-4-yl)pyridazine-3,4-dione
CID 138752885
4-Hydroxy-6-[2-(oxan-4-yl)ethyl]pyridazin-3(2H)-one
CID 71270291
4-Amino-6-(oxan-4-yl)-2-oxohex-3-enamide
CID 173727909

Frequently Asked Questions

What is the IUPAC name of 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione?
The IUPAC name of 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione (CID 78059196) is 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione.
What is the SMILES notation for 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione?
The canonical SMILES for 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione is O=C1C=C(CCC2CCOCC2)N=NC1=O.
What is the InChIKey of 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione?
The InChIKey is WQSOFPMLUWUHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-10-7-9(12-13-11(10)15)2-1-8-3-5-16-6-4-8/h7-8H,1-6H2.
What are the key properties of 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione?
6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione has a molecular weight of 222.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(oxan-4-yl)ethyl]pyridazine-3,4-dione is sourced from PubChem (CID 78059196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).