2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid

C13H8BrN3O2 — CID 107799260

IUPAC2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid
SMILESN#Cc1ccc(Br)cc1Nc1ncccc1C(=O)O
InChIInChI=1S/C13H8BrN3O2/c14-9-4-3-8(7-15)11(6-9)17-12-10(13(18)19)2-1-5-16-12/h1-6H,(H,16,17)(H,18,19)
InChIKeyGUMCKOQYKQCTEW-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.16
Rot. Bonds3

About 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid

2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid (PubChem CID 107799260) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid
PubChem CID107799260
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid
SMILESN#Cc1ccc(Br)cc1Nc1ncccc1C(=O)O
InChIInChI=1S/C13H8BrN3O2/c14-9-4-3-8(7-15)11(6-9)17-12-10(13(18)19)2-1-5-16-12/h1-6H,(H,16,17)(H,18,19)
InChIKeyGUMCKOQYKQCTEW-UHFFFAOYSA-N
XLogP3.16
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid (CID 107799260) is 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid is N#Cc1ccc(Br)cc1Nc1ncccc1C(=O)O.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid?
The InChIKey is GUMCKOQYKQCTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-9-4-3-8(7-15)11(6-9)17-12-10(13(18)19)2-1-5-16-12/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid?
2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid has a molecular weight of 318.13 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 107799260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).