3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium

C8H7N3O — CID 45120956

IUPAC3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C8H7N3O/c12-11-5-1-2-7(6-11)8-9-3-4-10-8/h1-6H,(H,9,10)
InChIKeyUGNRHJTWTVGIKX-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.71
Rot. Bonds1

About 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium

3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium (PubChem CID 45120956) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium
PubChem CID45120956
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C8H7N3O/c12-11-5-1-2-7(6-11)8-9-3-4-10-8/h1-6H,(H,9,10)
InChIKeyUGNRHJTWTVGIKX-UHFFFAOYSA-N
XLogP0.71
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.71
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium (CID 45120956) is 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium is [O-][n+]1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium?
The InChIKey is UGNRHJTWTVGIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-11-5-1-2-7(6-11)8-9-3-4-10-8/h1-6H,(H,9,10).
What are the key properties of 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium?
3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium has a molecular weight of 161.16 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 45120956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).