3-azido-2H-chromen-2-one

• ChemBase ID: 125367
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: O=c1c(N=[N+]=[N-])cc2ccccc2o1
• Canonical SMILES: [N-]=[N+]=Nc1cc2ccccc2oc1=O
• InChI: InChI=1S/C9H5N3O2/c10-12-11-7-5-6-3-1-2-4-8(6)14-9(7)13/h1-5H
• InChIKey: CYWSDGUZWKUALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azido-2H-chromen-2-one
• IUPAC Traditional name: 3-azidocoumarin
• Synonyms: 3-Azidocoumarin

Database IDs

• CAS Number: 152711-55-2
• PubChem SID: 162219717
• PubChem CID: 53238503
• Chemspider ID: 24771406
• Wikipedia Title: 3-Azidocoumarin

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7125349
• LogD (pH = 7.4): 1.7125349
• Log P: 1.8265805
• Molar Refractivity: 49.8085 cm^3
• Polarizability: 17.994175 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown solid
• Melting Point: 108-112 °C