3H-pyridin-1-ium-6-carboxylic acid

C6H6NO2+ — CID 57048802

IUPAC3H-pyridin-1-ium-6-carboxylic acid
SMILESO=C(O)C1=[N+]=CCC=C1
InChIInChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1,3-4H,2H2/p+1
InChIKeyXKQQXQWHOPQSER-UHFFFAOYSA-O
MW124.12 g/mol
LogP-0.39
Rot. Bonds1

About 3H-pyridin-1-ium-6-carboxylic acid

3H-pyridin-1-ium-6-carboxylic acid (PubChem CID 57048802) has the molecular formula C6H6NO2+ and a molecular weight of 124.12 g/mol. Its IUPAC name is 3H-pyridin-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name3H-pyridin-1-ium-6-carboxylic acid
PubChem CID57048802
Molecular FormulaC6H6NO2+
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name3H-pyridin-1-ium-6-carboxylic acid
SMILESO=C(O)C1=[N+]=CCC=C1
InChIInChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1,3-4H,2H2/p+1
InChIKeyXKQQXQWHOPQSER-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'}

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Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-6-carboxylic acid?
The IUPAC name of 3H-pyridin-1-ium-6-carboxylic acid (CID 57048802) is 3H-pyridin-1-ium-6-carboxylic acid.
What is the SMILES notation for 3H-pyridin-1-ium-6-carboxylic acid?
The canonical SMILES for 3H-pyridin-1-ium-6-carboxylic acid is O=C(O)C1=[N+]=CCC=C1.
What is the InChIKey of 3H-pyridin-1-ium-6-carboxylic acid?
The InChIKey is XKQQXQWHOPQSER-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1,3-4H,2H2/p+1.
What are the key properties of 3H-pyridin-1-ium-6-carboxylic acid?
3H-pyridin-1-ium-6-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-6-carboxylic acid is sourced from PubChem (CID 57048802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).