2-cyanopyridine-3-carboxylic acid

C7H4N2O2 — CID 12535315

IUPAC2-cyanopyridine-3-carboxylic acid
SMILESN#Cc1ncccc1C(=O)O
InChIInChI=1S/C7H4N2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,(H,10,11)
InChIKeyXKTPVUNCEFBYHP-UHFFFAOYSA-N
MW148.12 g/mol
LogP0.65
Rot. Bonds1

About 2-cyanopyridine-3-carboxylic acid

2-cyanopyridine-3-carboxylic acid (PubChem CID 12535315) has the molecular formula C7H4N2O2 and a molecular weight of 148.12 g/mol. Its IUPAC name is 2-cyanopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyanopyridine-3-carboxylic acid
PubChem CID12535315
Molecular FormulaC7H4N2O2
Molecular Weight148.12 g/mol
Exact Mass148.03
IUPAC Name2-cyanopyridine-3-carboxylic acid
SMILESN#Cc1ncccc1C(=O)O
InChIInChI=1S/C7H4N2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,(H,10,11)
InChIKeyXKTPVUNCEFBYHP-UHFFFAOYSA-N
XLogP0.65
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopyridine-3-carboxylic acid?
The IUPAC name of 2-cyanopyridine-3-carboxylic acid (CID 12535315) is 2-cyanopyridine-3-carboxylic acid.
What is the SMILES notation for 2-cyanopyridine-3-carboxylic acid?
The canonical SMILES for 2-cyanopyridine-3-carboxylic acid is N#Cc1ncccc1C(=O)O.
What is the InChIKey of 2-cyanopyridine-3-carboxylic acid?
The InChIKey is XKTPVUNCEFBYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,(H,10,11).
What are the key properties of 2-cyanopyridine-3-carboxylic acid?
2-cyanopyridine-3-carboxylic acid has a molecular weight of 148.12 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopyridine-3-carboxylic acid is sourced from PubChem (CID 12535315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).