5-benzylpyridine-2-carboxylic acid

C13H11NO2 — CID 3042842

IUPAC5-benzylpyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)cn1
InChIInChI=1S/C13H11NO2/c15-13(16)12-7-6-11(9-14-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
InChIKeyMSNWMTGDQGJSNP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.37
Rot. Bonds3

About 5-benzylpyridine-2-carboxylic acid

5-benzylpyridine-2-carboxylic acid (PubChem CID 3042842) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-benzylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-benzylpyridine-2-carboxylic acid
PubChem CID3042842
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name5-benzylpyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)cn1
InChIInChI=1S/C13H11NO2/c15-13(16)12-7-6-11(9-14-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
InChIKeyMSNWMTGDQGJSNP-UHFFFAOYSA-N
XLogP2.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-benzylpyridine-2-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 5-benzylpyridine-2-carboxylic acid?
The IUPAC name of 5-benzylpyridine-2-carboxylic acid (CID 3042842) is 5-benzylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-benzylpyridine-2-carboxylic acid?
The canonical SMILES for 5-benzylpyridine-2-carboxylic acid is O=C(O)c1ccc(Cc2ccccc2)cn1.
What is the InChIKey of 5-benzylpyridine-2-carboxylic acid?
The InChIKey is MSNWMTGDQGJSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(16)12-7-6-11(9-14-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16).
What are the key properties of 5-benzylpyridine-2-carboxylic acid?
5-benzylpyridine-2-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylpyridine-2-carboxylic acid is sourced from PubChem (CID 3042842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).