1-[2-(2-acetylphenoxycarbonyl)phenyl]triaz-2-yn-2-ium-1-ide

• ChemBase ID: 81054
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)Oc1ccccc1C(=O)C
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)Oc1ccccc1C(=O)C
• InChI: InChI=1S/C15H11N3O3/c1-10(19)11-6-3-5-9-14(11)21-15(20)12-7-2-4-8-13(12)17-18-16/h2-9H,1H3
• InChIKey: YTWHSFQDGMPAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-acetylphenoxycarbonyl)phenyl]triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-[2-(2-acetylphenoxycarbonyl)phenyl]triaz-2-yn-2-ium-1-ide
• Synonyms: 2-acetylphenyl 2-azidobenzoate

Database IDs

• MDL Number: MFCD00211401
• PubChem SID: 162068173
• PubChem CID: 2776894

CALCULATED PROPERTIES

• Acid pKa: 4.1977544
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0378423
• LogD (pH = 7.4): 5.058158
• Log P: 3.4634259
• Molar Refractivity: 98.624 cm^3
• Polarizability: 28.469948 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true