1-oxidopyridazin-1-ium-3-amine

C4H5N3O — CID 12693179

IUPAC1-oxidopyridazin-1-ium-3-amine
SMILESNc1ccc[n+]([O-])n1
InChIInChI=1S/C4H5N3O/c5-4-2-1-3-7(8)6-4/h1-3H,(H2,5,6)
InChIKeyVFSNYMIFCKRKQO-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.70
Rot. Bonds

About 1-oxidopyridazin-1-ium-3-amine

1-oxidopyridazin-1-ium-3-amine (PubChem CID 12693179) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 1-oxidopyridazin-1-ium-3-amine.

Molecular Properties

Compound Name1-oxidopyridazin-1-ium-3-amine
PubChem CID12693179
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name1-oxidopyridazin-1-ium-3-amine
SMILESNc1ccc[n+]([O-])n1
InChIInChI=1S/C4H5N3O/c5-4-2-1-3-7(8)6-4/h1-3H,(H2,5,6)
InChIKeyVFSNYMIFCKRKQO-UHFFFAOYSA-N
XLogP-0.70
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-oxidopyridazin-1-ium-3-amine?
The IUPAC name of 1-oxidopyridazin-1-ium-3-amine (CID 12693179) is 1-oxidopyridazin-1-ium-3-amine.
What is the SMILES notation for 1-oxidopyridazin-1-ium-3-amine?
The canonical SMILES for 1-oxidopyridazin-1-ium-3-amine is Nc1ccc[n+]([O-])n1.
What is the InChIKey of 1-oxidopyridazin-1-ium-3-amine?
The InChIKey is VFSNYMIFCKRKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c5-4-2-1-3-7(8)6-4/h1-3H,(H2,5,6).
What are the key properties of 1-oxidopyridazin-1-ium-3-amine?
1-oxidopyridazin-1-ium-3-amine has a molecular weight of 111.10 g/mol, XLogP of -0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyridazin-1-ium-3-amine is sourced from PubChem (CID 12693179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).