1-oxidopyridin-1-ium-3-amine;hydrochloride

C5H7ClN2O — CID 86676284

IUPAC1-oxidopyridin-1-ium-3-amine;hydrochloride
SMILESCl.Nc1ccc[n+]([O-])c1
InChIInChI=1S/C5H6N2O.ClH/c6-5-2-1-3-7(8)4-5;/h1-4H,6H2;1H
InChIKeyKQGFTAJGCKDUSW-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.32
Rot. Bonds

About 1-oxidopyridin-1-ium-3-amine;hydrochloride

1-oxidopyridin-1-ium-3-amine;hydrochloride (PubChem CID 86676284) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is 1-oxidopyridin-1-ium-3-amine;hydrochloride.

Molecular Properties

Compound Name1-oxidopyridin-1-ium-3-amine;hydrochloride
PubChem CID86676284
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC Name1-oxidopyridin-1-ium-3-amine;hydrochloride
SMILESCl.Nc1ccc[n+]([O-])c1
InChIInChI=1S/C5H6N2O.ClH/c6-5-2-1-3-7(8)4-5;/h1-4H,6H2;1H
InChIKeyKQGFTAJGCKDUSW-UHFFFAOYSA-N
XLogP0.32
TPSA52.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.32
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'}

Analyze 1-oxidopyridin-1-ium-3-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxidopyridin-1-ium-3-amine;hydrochloride?
The IUPAC name of 1-oxidopyridin-1-ium-3-amine;hydrochloride (CID 86676284) is 1-oxidopyridin-1-ium-3-amine;hydrochloride.
What is the SMILES notation for 1-oxidopyridin-1-ium-3-amine;hydrochloride?
The canonical SMILES for 1-oxidopyridin-1-ium-3-amine;hydrochloride is Cl.Nc1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxidopyridin-1-ium-3-amine;hydrochloride?
The InChIKey is KQGFTAJGCKDUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.ClH/c6-5-2-1-3-7(8)4-5;/h1-4H,6H2;1H.
What are the key properties of 1-oxidopyridin-1-ium-3-amine;hydrochloride?
1-oxidopyridin-1-ium-3-amine;hydrochloride has a molecular weight of 146.58 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyridin-1-ium-3-amine;hydrochloride is sourced from PubChem (CID 86676284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).