4-azido-2H-chromen-2-one

• ChemBase ID: 81924
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: [N+](=Nc1cc(=O)oc2ccccc12)=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C9H5N3O2/c10-12-11-7-5-9(13)14-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: IUICMSYHSPWQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2H-chromen-2-one
• IUPAC Traditional name: 4-azidochromen-2-one
• Synonyms: 4-azido-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00275630
• PubChem SID: 162069043
• PubChem CID: 375228

CALCULATED PROPERTIES

• Acid pKa: 4.4386687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.216109
• LogD (pH = 7.4): 1.2059548
• Log P: 1.3198581
• Molar Refractivity: 49.7334 cm^3
• Polarizability: 17.988083 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true