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

• ChemBase ID: 182760
• Molecular Formular: C17H13NO6
• Molecular Mass: 327.28822
• Monoisotopic Mass: 327.07428714
• SMILES: [N+](=O)(c1cc2C(=O)CC(Oc2cc1)c1cc2c(OCCO2)cc1)[O-]
• Canonical SMILES: O=C1CC(Oc2c1cc(cc2)[N+](=O)[O-])c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13NO6/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/h1-4,7-8,16H,5-6,9H2
• InChIKey: QVPRYDGGOFAXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238670
• PubChem CID: 2916883

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5489206
• Log P: 2.5489206
• Molar Refractivity: 83.6292 cm^3
• Polarizability: 31.69084 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.008557
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5489206

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds