2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid

C14H9N3O3Se — CID 17313158

IUPAC2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2n[se]nc2c1
InChIInChI=1S/C14H9N3O3Se/c18-13(8-5-6-11-12(7-8)17-21-16-11)15-10-4-2-1-3-9(10)14(19)20/h1-7H,(H,15,18)(H,19,20)
InChIKeyPHUSNWRZITZFOC-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.64
Rot. Bonds3

About 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid

2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid (PubChem CID 17313158) has the molecular formula C14H9N3O3Se and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid
PubChem CID17313158
Molecular FormulaC14H9N3O3Se
Molecular Weight346.20 g/mol
Exact Mass346.98
IUPAC Name2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2n[se]nc2c1
InChIInChI=1S/C14H9N3O3Se/c18-13(8-5-6-11-12(7-8)17-21-16-11)15-10-4-2-1-3-9(10)14(19)20/h1-7H,(H,15,18)(H,19,20)
InChIKeyPHUSNWRZITZFOC-UHFFFAOYSA-N
XLogP1.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
CID 6919302
2-[[3-(aminomethyl)benzoyl]amino]benzoic acid
CID 82546564
2-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209935
2-(pyrimidine-5-carbonylamino)benzoic acid
CID 110466857
2-[(3,5-dimethylbenzoyl)amino]benzoic acid
CID 16771715
bis(2-benzamidobenzoic acid);piperazine
CID 3045073
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
2-[(6-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 63977827
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]benzoic acid
CID 24699302

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid?
The IUPAC name of 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid (CID 17313158) is 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2n[se]nc2c1.
What is the InChIKey of 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid?
The InChIKey is PHUSNWRZITZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3Se/c18-13(8-5-6-11-12(7-8)17-21-16-11)15-10-4-2-1-3-9(10)14(19)20/h1-7H,(H,15,18)(H,19,20).
What are the key properties of 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid?
2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid has a molecular weight of 346.20 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 17313158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).