3-(2-hydroxy-5-nitrophenyl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 181408
• Molecular Formular: C16H13NO7
• Molecular Mass: 331.27692
• Monoisotopic Mass: 331.06920176
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)c1cc([N+](=O)[O-])ccc1O
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO7/c1-22-12-6-4-9-13(15(12)23-2)16(19)24-14(9)10-7-8(17(20)21)3-5-11(10)18/h3-7,14,18H,1-2H3
• InChIKey: LXVNSQCSYPYNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-5-nitrophenyl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(2-hydroxy-5-nitrophenyl)-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164237318
• PubChem CID: 2837107

CALCULATED PROPERTIES

• Acid pKa: 6.556508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5970201
• LogD (pH = 7.4): 1.7549725
• Log P: 2.6332667
• Molar Refractivity: 83.1527 cm^3
• Polarizability: 31.23474 Å^3
• Polar Surface Area: 110.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds