4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium

C6H7N5O — CID 12570396

IUPAC4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium
SMILESCc1n[n+]([O-])c(C)cc1N=[N+]=[N-]
InChIInChI=1S/C6H7N5O/c1-4-3-6(8-10-7)5(2)9-11(4)12/h3H,1-2H3
InChIKeyNQUFGDIWEKCWAY-UHFFFAOYSA-N
MW165.16 g/mol
LogP1.27
Rot. Bonds1

About 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium

4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium (PubChem CID 12570396) has the molecular formula C6H7N5O and a molecular weight of 165.16 g/mol. Its IUPAC name is 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium
PubChem CID12570396
Molecular FormulaC6H7N5O
Molecular Weight165.16 g/mol
Exact Mass165.07
IUPAC Name4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium
SMILESCc1n[n+]([O-])c(C)cc1N=[N+]=[N-]
InChIInChI=1S/C6H7N5O/c1-4-3-6(8-10-7)5(2)9-11(4)12/h3H,1-2H3
InChIKeyNQUFGDIWEKCWAY-UHFFFAOYSA-N
XLogP1.27
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium?
The IUPAC name of 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium (CID 12570396) is 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium.
What is the SMILES notation for 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium?
The canonical SMILES for 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium is Cc1n[n+]([O-])c(C)cc1N=[N+]=[N-].
What is the InChIKey of 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium?
The InChIKey is NQUFGDIWEKCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O/c1-4-3-6(8-10-7)5(2)9-11(4)12/h3H,1-2H3.
What are the key properties of 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium?
4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium has a molecular weight of 165.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3,6-dimethyl-1-oxidopyridazin-1-ium is sourced from PubChem (CID 12570396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).