2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid

• ChemBase ID: 311743
• Molecular Formular: C11H11NO7
• Molecular Mass: 269.20754
• Monoisotopic Mass: 269.0535517
• SMILES: [N+](=O)(c1cc(c(c(c1)C=O)OC(C(=O)O)C)OC)[O-]
• Canonical SMILES: COc1cc(cc(c1OC(C(=O)O)C)C=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO7/c1-6(11(14)15)19-10-7(5-13)3-8(12(16)17)4-9(10)18-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: MIQCEOGOTBKVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
• Synonyms: 2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid

Database IDs

• CAS Number: 662154-26-9
• MDL Number: MFCD05149512

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4991333
• LogD (pH = 7.4): -2.1524744
• Log P: 1.3571373
• Molar Refractivity: 62.4674 cm^3
• Polarizability: 23.580671 Å^3
• Polar Surface Area: 115.97 Å^2