2-(3,4-dimethoxyphenyl)-6-nitro-4H-chromen-4-one

• ChemBase ID: 189890
• Molecular Formular: C17H13NO6
• Molecular Mass: 327.28822
• Monoisotopic Mass: 327.07428714
• SMILES: c1(cc(=O)c2c(o1)ccc([N+](=O)[O-])c2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc(=O)c2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C17H13NO6/c1-22-15-5-3-10(7-17(15)23-2)16-9-13(19)12-8-11(18(20)21)4-6-14(12)24-16/h3-9H,1-2H3
• InChIKey: LVKSNLBRAQACFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-6-nitro-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-6-nitrochromen-4-one

Database IDs

• PubChem SID: 164245800
• PubChem CID: 904943

CALCULATED PROPERTIES

• Acid pKa: 15.275225
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5920267
• LogD (pH = 7.4): 2.5920267
• Log P: 2.5920267
• Molar Refractivity: 87.2223 cm^3
• Polarizability: 32.21825 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds