3H-pyridin-1-ium-5-carboxylic acid

C6H6NO2+ — CID 57022444

IUPAC3H-pyridin-1-ium-5-carboxylic acid
SMILESO=C(O)C1=CCC=[N+]=C1
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h2-4H,1H2/p+1
InChIKeyBDOKONLFSCYUSL-UHFFFAOYSA-O
MW124.12 g/mol
LogP-0.39
Rot. Bonds1

About 3H-pyridin-1-ium-5-carboxylic acid

3H-pyridin-1-ium-5-carboxylic acid (PubChem CID 57022444) has the molecular formula C6H6NO2+ and a molecular weight of 124.12 g/mol. Its IUPAC name is 3H-pyridin-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name3H-pyridin-1-ium-5-carboxylic acid
PubChem CID57022444
Molecular FormulaC6H6NO2+
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name3H-pyridin-1-ium-5-carboxylic acid
SMILESO=C(O)C1=CCC=[N+]=C1
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h2-4H,1H2/p+1
InChIKeyBDOKONLFSCYUSL-UHFFFAOYSA-O
XLogP-0.39
TPSA51.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.12
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3H-pyridin-1-ium-5-carboxylic acid 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 3H-pyridin-1-ium-5-carboxylic acid?
The IUPAC name of 3H-pyridin-1-ium-5-carboxylic acid (CID 57022444) is 3H-pyridin-1-ium-5-carboxylic acid.
What is the SMILES notation for 3H-pyridin-1-ium-5-carboxylic acid?
The canonical SMILES for 3H-pyridin-1-ium-5-carboxylic acid is O=C(O)C1=CCC=[N+]=C1.
What is the InChIKey of 3H-pyridin-1-ium-5-carboxylic acid?
The InChIKey is BDOKONLFSCYUSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h2-4H,1H2/p+1.
What are the key properties of 3H-pyridin-1-ium-5-carboxylic acid?
3H-pyridin-1-ium-5-carboxylic acid has a molecular weight of 124.12 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 57022444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).