7-methoxy-5-nitro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 311751
• Molecular Formular: C10H7NO6
• Molecular Mass: 237.16568
• Monoisotopic Mass: 237.02733695
• SMILES: o1c(cc2c1c(cc([N+](=O)[O-])c2)OC)C(=O)O
• Canonical SMILES: COc1cc(cc2c1oc(c2)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H7NO6/c1-16-7-4-6(11(14)15)2-5-3-8(10(12)13)17-9(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: IOZHCNSHXMWQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-5-nitro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-5-nitro-1-benzofuran-2-carboxylic acid
• Synonyms: 7-methoxy-5-nitro-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 25672-29-1
• MDL Number: MFCD05239179

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.85631216
• LogD (pH = 7.4): -1.9656553
• Log P: 1.4922662
• Molar Refractivity: 54.8165 cm^3
• Polarizability: 21.565159 Å^3
• Polar Surface Area: 102.81 Å^2
• H Acceptors: 5
• H Donor: 1