2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione

C7H8N2O3 — CID 16785259

IUPAC2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CC2CO2)[nH]1
InChIInChI=1S/C7H8N2O3/c10-6-1-2-7(11)9(8-6)3-5-4-12-5/h1-2,5H,3-4H2,(H,8,10)
InChIKeyJDKWYKCHXGULIN-UHFFFAOYSA-N
MW168.15 g/mol
LogP-1.06
Rot. Bonds2

About 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione

2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione (PubChem CID 16785259) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione
PubChem CID16785259
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CC2CO2)[nH]1
InChIInChI=1S/C7H8N2O3/c10-6-1-2-7(11)9(8-6)3-5-4-12-5/h1-2,5H,3-4H2,(H,8,10)
InChIKeyJDKWYKCHXGULIN-UHFFFAOYSA-N
XLogP-1.06
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(Oxiran-2-ylmethylamino)pyrrole-2,5-dione
CID 57226533
(Z)-4-N,4-N'-bis(oxiran-2-ylmethyl)but-2-enedihydrazide
CID 88643552
(Z)-N'-(oxiran-2-ylmethyl)but-2-enediamide
CID 90186144
N'-(oxiran-2-ylmethyl)but-2-enediamide
CID 91526217
2-(2-methoxyethyl)-1H-pyridazine-3,6-dione
CID 138715540
2-(2-hydroxypropyl)-1H-pyridazine-3,6-dione
CID 60877824
2-(4-amino-3-ethoxybutyl)-1H-pyridazine-3,6-dione
CID 63070293
2-(3-amino-2-ethoxypropyl)-1H-pyridazine-3,6-dione
CID 63071391

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione (CID 16785259) is 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CC2CO2)[nH]1.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione?
The InChIKey is JDKWYKCHXGULIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-6-1-2-7(11)9(8-6)3-5-4-12-5/h1-2,5H,3-4H2,(H,8,10).
What are the key properties of 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione?
2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione has a molecular weight of 168.15 g/mol, XLogP of -1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 16785259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).