[1-(2-azidophenyl)ethylidene]amino N-phenylcarbamate

• ChemBase ID: 81362
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: [N+](=[N-])=Nc1c(cccc1)/C(=N/OC(=O)Nc1ccccc1)/C
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1/C(=N/OC(=O)Nc1ccccc1)/C
• InChI: InChI=1S/C15H13N5O2/c1-11(13-9-5-6-10-14(13)18-20-16)19-22-15(21)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,21)
• InChIKey: IIBHKNSDGNGYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-azidophenyl)ethylidene]amino N-phenylcarbamate
• IUPAC Traditional name: [1-(2-azidophenyl)ethylidene]amino N-phenylcarbamate
• Synonyms: 1-(2-{[(anilinocarbonyl)oxy]ethanimidoyl}phenyl)triaza-1,2-dien-2-ium

Database IDs

• MDL Number: MFCD00151626
• PubChem SID: 162068481
• PubChem CID: 9582156

CALCULATED PROPERTIES

• Acid pKa: 4.4438343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9076943
• LogD (pH = 7.4): 3.8974288
• Log P: 4.0113344
• Molar Refractivity: 84.8534 cm^3
• Polarizability: 30.296453 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true