1-oxopyrazolidin-1-ium-3-one

C3H5N2O2+ — CID 22417609

IUPAC1-oxopyrazolidin-1-ium-3-one
SMILESO=C1CC[N+](=O)N1
InChIInChI=1S/C3H4N2O2/c6-3-1-2-5(7)4-3/h1-2H2/p+1
InChIKeyOXTMJELOADLLGH-UHFFFAOYSA-O
MW101.09 g/mol
LogP-0.80
Rot. Bonds

About 1-oxopyrazolidin-1-ium-3-one

1-oxopyrazolidin-1-ium-3-one (PubChem CID 22417609) has the molecular formula C3H5N2O2+ and a molecular weight of 101.09 g/mol. Its IUPAC name is 1-oxopyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name1-oxopyrazolidin-1-ium-3-one
PubChem CID22417609
Molecular FormulaC3H5N2O2+
Molecular Weight101.09 g/mol
Exact Mass101.03
IUPAC Name1-oxopyrazolidin-1-ium-3-one
SMILESO=C1CC[N+](=O)N1
InChIInChI=1S/C3H4N2O2/c6-3-1-2-5(7)4-3/h1-2H2/p+1
InChIKeyOXTMJELOADLLGH-UHFFFAOYSA-O
XLogP-0.80
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.09
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxopyrazolidin-1-ium-3-one?
The IUPAC name of 1-oxopyrazolidin-1-ium-3-one (CID 22417609) is 1-oxopyrazolidin-1-ium-3-one.
What is the SMILES notation for 1-oxopyrazolidin-1-ium-3-one?
The canonical SMILES for 1-oxopyrazolidin-1-ium-3-one is O=C1CC[N+](=O)N1.
What is the InChIKey of 1-oxopyrazolidin-1-ium-3-one?
The InChIKey is OXTMJELOADLLGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N2O2/c6-3-1-2-5(7)4-3/h1-2H2/p+1.
What are the key properties of 1-oxopyrazolidin-1-ium-3-one?
1-oxopyrazolidin-1-ium-3-one has a molecular weight of 101.09 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopyrazolidin-1-ium-3-one is sourced from PubChem (CID 22417609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).