pyridine-4-carboxylic acid

C6H5NO2 — CID 5922

IUPACpyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1
InChIInChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKeyTWBYWOBDOCUKOW-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.78
Rot. Bonds1

About pyridine-4-carboxylic acid

pyridine-4-carboxylic acid (PubChem CID 5922) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is pyridine-4-carboxylic acid.

Molecular Properties

Compound Namepyridine-4-carboxylic acid
PubChem CID5922
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Namepyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1
InChIInChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKeyTWBYWOBDOCUKOW-UHFFFAOYSA-N
XLogP0.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pyridine-4-carboxylic acid?
The IUPAC name of pyridine-4-carboxylic acid (CID 5922) is pyridine-4-carboxylic acid.
What is the SMILES notation for pyridine-4-carboxylic acid?
The canonical SMILES for pyridine-4-carboxylic acid is O=C(O)c1ccncc1.
What is the InChIKey of pyridine-4-carboxylic acid?
The InChIKey is TWBYWOBDOCUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9).
What are the key properties of pyridine-4-carboxylic acid?
pyridine-4-carboxylic acid has a molecular weight of 123.11 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-4-carboxylic acid is sourced from PubChem (CID 5922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).