2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitro-4H-chromen-4-one

• ChemBase ID: 181913
• Molecular Formular: C17H11NO6
• Molecular Mass: 325.27234
• Monoisotopic Mass: 325.05863708
• SMILES: c1(cc(=O)c2c(o1)ccc([N+](=O)[O-])c2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1cc(oc2c1cc(cc2)[N+](=O)[O-])c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H11NO6/c19-13-9-16(10-1-3-15-17(7-10)23-6-5-22-15)24-14-4-2-11(18(20)21)8-12(13)14/h1-4,7-9H,5-6H2
• InChIKey: YMCYJIJWKFYPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitro-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitrochromen-4-one

Database IDs

• PubChem SID: 164237823
• PubChem CID: 683501

CALCULATED PROPERTIES

• Acid pKa: 15.267427
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4205017
• LogD (pH = 7.4): 2.4205017
• Log P: 2.4205017
• Molar Refractivity: 85.2533 cm^3
• Polarizability: 31.504091 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds