2-oxido-1H-pyridazin-2-ium-6-one

C4H4N2O2 — CID 574311

IUPAC2-oxido-1H-pyridazin-2-ium-6-one
SMILESO=c1ccc[n+]([O-])[nH]1
InChIInChI=1S/C4H4N2O2/c7-4-2-1-3-6(8)5-4/h1-3H,(H,5,7)
InChIKeyXQPXQEFSNSHHRL-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.99
Rot. Bonds

About 2-oxido-1H-pyridazin-2-ium-6-one

2-oxido-1H-pyridazin-2-ium-6-one (PubChem CID 574311) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 2-oxido-1H-pyridazin-2-ium-6-one.

Molecular Properties

Compound Name2-oxido-1H-pyridazin-2-ium-6-one
PubChem CID574311
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name2-oxido-1H-pyridazin-2-ium-6-one
SMILESO=c1ccc[n+]([O-])[nH]1
InChIInChI=1S/C4H4N2O2/c7-4-2-1-3-6(8)5-4/h1-3H,(H,5,7)
InChIKeyXQPXQEFSNSHHRL-UHFFFAOYSA-N
XLogP-0.99
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxido-1H-pyridazin-2-ium-6-one?
The IUPAC name of 2-oxido-1H-pyridazin-2-ium-6-one (CID 574311) is 2-oxido-1H-pyridazin-2-ium-6-one.
What is the SMILES notation for 2-oxido-1H-pyridazin-2-ium-6-one?
The canonical SMILES for 2-oxido-1H-pyridazin-2-ium-6-one is O=c1ccc[n+]([O-])[nH]1.
What is the InChIKey of 2-oxido-1H-pyridazin-2-ium-6-one?
The InChIKey is XQPXQEFSNSHHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2/c7-4-2-1-3-6(8)5-4/h1-3H,(H,5,7).
What are the key properties of 2-oxido-1H-pyridazin-2-ium-6-one?
2-oxido-1H-pyridazin-2-ium-6-one has a molecular weight of 112.09 g/mol, XLogP of -0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-1H-pyridazin-2-ium-6-one is sourced from PubChem (CID 574311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).