1-hydroperoxypyrazolidine-3,5-dione

C3H4N2O4 — CID 22575048

IUPAC1-hydroperoxypyrazolidine-3,5-dione
SMILESO=C1CC(=O)N(OO)N1
InChIInChI=1S/C3H4N2O4/c6-2-1-3(7)5(4-2)9-8/h8H,1H2,(H,4,6)
InChIKeyKQZLFGLJDLVKKC-UHFFFAOYSA-N
MW132.08 g/mol
LogP-1.35
Rot. Bonds1

About 1-hydroperoxypyrazolidine-3,5-dione

1-hydroperoxypyrazolidine-3,5-dione (PubChem CID 22575048) has the molecular formula C3H4N2O4 and a molecular weight of 132.08 g/mol. Its IUPAC name is 1-hydroperoxypyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-hydroperoxypyrazolidine-3,5-dione
PubChem CID22575048
Molecular FormulaC3H4N2O4
Molecular Weight132.08 g/mol
Exact Mass132.02
IUPAC Name1-hydroperoxypyrazolidine-3,5-dione
SMILESO=C1CC(=O)N(OO)N1
InChIInChI=1S/C3H4N2O4/c6-2-1-3(7)5(4-2)9-8/h8H,1H2,(H,4,6)
InChIKeyKQZLFGLJDLVKKC-UHFFFAOYSA-N
XLogP-1.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.08
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxypyrazolidine-3,5-dione?
The IUPAC name of 1-hydroperoxypyrazolidine-3,5-dione (CID 22575048) is 1-hydroperoxypyrazolidine-3,5-dione.
What is the SMILES notation for 1-hydroperoxypyrazolidine-3,5-dione?
The canonical SMILES for 1-hydroperoxypyrazolidine-3,5-dione is O=C1CC(=O)N(OO)N1.
What is the InChIKey of 1-hydroperoxypyrazolidine-3,5-dione?
The InChIKey is KQZLFGLJDLVKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O4/c6-2-1-3(7)5(4-2)9-8/h8H,1H2,(H,4,6).
What are the key properties of 1-hydroperoxypyrazolidine-3,5-dione?
1-hydroperoxypyrazolidine-3,5-dione has a molecular weight of 132.08 g/mol, XLogP of -1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxypyrazolidine-3,5-dione is sourced from PubChem (CID 22575048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).