2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-nitro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 184348
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: [N+](=O)(c1cc2C(=O)CC(Oc2cc1)c1cc2c(OCCCO2)cc1)[O-]
• Canonical SMILES: O=C1CC(Oc2c1cc(cc2)[N+](=O)[O-])c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H15NO6/c20-14-10-17(25-15-5-3-12(19(21)22)9-13(14)15)11-2-4-16-18(8-11)24-7-1-6-23-16/h2-5,8-9,17H,1,6-7,10H2
• InChIKey: LEIOTTRFMICXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-nitro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-nitro-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164240258
• PubChem CID: 4556060

CALCULATED PROPERTIES

• Acid pKa: 14.011276
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6088805
• LogD (pH = 7.4): 2.6088803
• Log P: 2.6088805
• Molar Refractivity: 88.4946 cm^3
• Polarizability: 33.519928 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds