5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoic acid

• ChemBase ID: 252270
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OCCOC)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(OCCOC)c(cc1C(=O)O)OC
• InChI: InChI=1S/C11H13NO7/c1-17-3-4-19-10-6-8(12(15)16)7(11(13)14)5-9(10)18-2/h5-6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: IVXTUVDBRCQWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoic acid
• Synonyms: 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD08262814
• PubChem SID: 164308180
• PubChem CID: 9504023

CALCULATED PROPERTIES

• Acid pKa: 2.3636427
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7806664
• LogD (pH = 7.4): -2.3076653
• Log P: 1.2084949
• Molar Refractivity: 64.6088 cm^3
• Polarizability: 24.171196 Å^3
• Polar Surface Area: 110.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%