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

• ChemBase ID: 81053
• Molecular Formular: C14H9N3O3
• Molecular Mass: 267.23956
• Monoisotopic Mass: 267.06439116
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)Oc1ccccc1C=O
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)Oc1ccccc1C=O
• InChI: InChI=1S/C14H9N3O3/c15-17-16-12-7-3-2-6-11(12)14(19)20-13-8-4-1-5-10(13)9-18/h1-9H
• InChIKey: PTPDDRPTKWXZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00211399
• PubChem SID: 162068172
• PubChem CID: 2776892

CALCULATED PROPERTIES

• Acid pKa: 4.1977572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.404842
• LogD (pH = 7.4): 5.425158
• Log P: 3.8304257
• Molar Refractivity: 94.8052 cm^3
• Polarizability: 26.636538 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true