azane;1-oxidopyridin-1-ium

C5H8N2O — CID 70225890

IUPACazane;1-oxidopyridin-1-ium
SMILESN.[O-][n+]1ccccc1
InChIInChI=1S/C5H5NO.H3N/c7-6-4-2-1-3-5-6;/h1-5H;1H3
InChIKeyBNVLAHWFRXDFOP-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.48
Rot. Bonds

About azane;1-oxidopyridin-1-ium

azane;1-oxidopyridin-1-ium (PubChem CID 70225890) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is azane;1-oxidopyridin-1-ium.

Molecular Properties

Compound Nameazane;1-oxidopyridin-1-ium
PubChem CID70225890
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Nameazane;1-oxidopyridin-1-ium
SMILESN.[O-][n+]1ccccc1
InChIInChI=1S/C5H5NO.H3N/c7-6-4-2-1-3-5-6;/h1-5H;1H3
InChIKeyBNVLAHWFRXDFOP-UHFFFAOYSA-N
XLogP0.48
TPSA61.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.48
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 azane;1-oxidopyridin-1-ium?
The IUPAC name of azane;1-oxidopyridin-1-ium (CID 70225890) is azane;1-oxidopyridin-1-ium.
What is the SMILES notation for azane;1-oxidopyridin-1-ium?
The canonical SMILES for azane;1-oxidopyridin-1-ium is N.[O-][n+]1ccccc1.
What is the InChIKey of azane;1-oxidopyridin-1-ium?
The InChIKey is BNVLAHWFRXDFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.H3N/c7-6-4-2-1-3-5-6;/h1-5H;1H3.
What are the key properties of azane;1-oxidopyridin-1-ium?
azane;1-oxidopyridin-1-ium has a molecular weight of 112.13 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-oxidopyridin-1-ium is sourced from PubChem (CID 70225890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).