1-oxido-2,3-dihydropyridin-1-ium

C5H7NO — CID 18542534

IUPAC1-oxido-2,3-dihydropyridin-1-ium
SMILES[O-][N+]1=CC=CCC1
InChIInChI=1S/C5H7NO/c7-6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyZASJFSBIVYKXJF-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.53
Rot. Bonds

About 1-oxido-2,3-dihydropyridin-1-ium

1-oxido-2,3-dihydropyridin-1-ium (PubChem CID 18542534) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 1-oxido-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2,3-dihydropyridin-1-ium
PubChem CID18542534
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name1-oxido-2,3-dihydropyridin-1-ium
SMILES[O-][N+]1=CC=CCC1
InChIInChI=1S/C5H7NO/c7-6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyZASJFSBIVYKXJF-UHFFFAOYSA-N
XLogP0.53
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-oxido-2,3-dihydropyridin-1-ium 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-oxido-2,3-dihydropyridin-1-ium?
The IUPAC name of 1-oxido-2,3-dihydropyridin-1-ium (CID 18542534) is 1-oxido-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1-oxido-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1-oxido-2,3-dihydropyridin-1-ium is [O-][N+]1=CC=CCC1.
What is the InChIKey of 1-oxido-2,3-dihydropyridin-1-ium?
The InChIKey is ZASJFSBIVYKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c7-6-4-2-1-3-5-6/h1-2,4H,3,5H2.
What are the key properties of 1-oxido-2,3-dihydropyridin-1-ium?
1-oxido-2,3-dihydropyridin-1-ium has a molecular weight of 97.12 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 18542534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).