2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid

C13H8N4O3Se — CID 63615900

IUPAC2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C13H8N4O3Se/c18-12(10-7(13(19)20)3-2-6-14-10)15-8-4-1-5-9-11(8)17-21-16-9/h1-6H,(H,15,18)(H,19,20)
InChIKeyNUPYRDPNUAXCHD-UHFFFAOYSA-N
MW347.19 g/mol
LogP1.03
Rot. Bonds3

About 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid

2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 63615900) has the molecular formula C13H8N4O3Se and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid
PubChem CID63615900
Molecular FormulaC13H8N4O3Se
Molecular Weight347.19 g/mol
Exact Mass347.98
IUPAC Name2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C13H8N4O3Se/c18-12(10-7(13(19)20)3-2-6-14-10)15-8-4-1-5-9-11(8)17-21-16-9/h1-6H,(H,15,18)(H,19,20)
InChIKeyNUPYRDPNUAXCHD-UHFFFAOYSA-N
XLogP1.03
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2,1,3-benzoselenadiazol-4-yl)-2-chloropyridine-3-carboxamide
CID 60630965
2-[(2,3-difluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 63615588
2-[(2-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270686
2-[[2-(1-hydroxyethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615274
2-[(2,6-dibromophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107596791
2-[[2-(methylaminomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615270
2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid
CID 134087610
2-[(3-aminopyridine-2-carbonyl)amino]benzoic acid
CID 104741859
N-(2,1,3-benzoselenadiazol-4-yl)-5-bromopyridine-2-carboxamide
CID 62955088
2-[(4-chloro-3-pyridinyl)carbamoyl]pyridine-3-carboxylic acid
CID 83165732
3-[(3-bromopyridine-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 107517256
N-(2,1,3-benzoselenadiazol-4-yl)-1H-indole-4-carboxamide
CID 61274793

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid (CID 63615900) is 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)Nc1cccc2n[se]nc12.
What is the InChIKey of 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is NUPYRDPNUAXCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3Se/c18-12(10-7(13(19)20)3-2-6-14-10)15-8-4-1-5-9-11(8)17-21-16-9/h1-6H,(H,15,18)(H,19,20).
What are the key properties of 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid?
2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 347.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63615900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).