[1-(2-azidophenyl)ethylidene]amino benzoate

• ChemBase ID: 81364
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: [N+](=[N-])=Nc1ccccc1/C(=N/OC(=O)c1ccccc1)/C
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1/C(=N/OC(=O)c1ccccc1)/C
• InChI: InChI=1S/C15H12N4O2/c1-11(13-9-5-6-10-14(13)17-19-16)18-21-15(20)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: OKTSUQHYUSDVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-azidophenyl)ethylidene]amino benzoate
• IUPAC Traditional name: [1-(2-azidophenyl)ethylidene]amino benzoate
• Synonyms: 1-azido-2-[(benzoyloxy)ethanimidoyl]benzene

Database IDs

• MDL Number: MFCD00145555
• PubChem SID: 162068483
• PubChem CID: 9582158

CALCULATED PROPERTIES

• Acid pKa: 4.443837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0541697
• LogD (pH = 7.4): 4.0439086
• Log P: 4.15781
• Molar Refractivity: 80.3921 cm^3
• Polarizability: 29.133562 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true