4H-pyridin-1-ium-4-ide

C5H5N — CID 59164064

IUPAC4H-pyridin-1-ium-4-ide
SMILES[c-]1cc[nH+]cc1
InChIInChI=1S/C5H4N/c1-2-4-6-5-3-1/h2-5H/q-1/p+1
InChIKeyUJTLNVZLRJLYKM-UHFFFAOYSA-O
MW79.10 g/mol
LogP0.30
Rot. Bonds

About 4H-pyridin-1-ium-4-ide

4H-pyridin-1-ium-4-ide (PubChem CID 59164064) has the molecular formula C5H5N and a molecular weight of 79.10 g/mol. Its IUPAC name is 4H-pyridin-1-ium-4-ide.

Molecular Properties

Compound Name4H-pyridin-1-ium-4-ide
PubChem CID59164064
Molecular FormulaC5H5N
Molecular Weight79.10 g/mol
Exact Mass79.04
IUPAC Name4H-pyridin-1-ium-4-ide
SMILES[c-]1cc[nH+]cc1
InChIInChI=1S/C5H4N/c1-2-4-6-5-3-1/h2-5H/q-1/p+1
InChIKeyUJTLNVZLRJLYKM-UHFFFAOYSA-O
XLogP0.30
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.10
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4H-pyridin-1-ium-4-ide 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 4H-pyridin-1-ium-4-ide?
The IUPAC name of 4H-pyridin-1-ium-4-ide (CID 59164064) is 4H-pyridin-1-ium-4-ide.
What is the SMILES notation for 4H-pyridin-1-ium-4-ide?
The canonical SMILES for 4H-pyridin-1-ium-4-ide is [c-]1cc[nH+]cc1.
What is the InChIKey of 4H-pyridin-1-ium-4-ide?
The InChIKey is UJTLNVZLRJLYKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H4N/c1-2-4-6-5-3-1/h2-5H/q-1/p+1.
What are the key properties of 4H-pyridin-1-ium-4-ide?
4H-pyridin-1-ium-4-ide has a molecular weight of 79.10 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyridin-1-ium-4-ide is sourced from PubChem (CID 59164064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).