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

• ChemBase ID: 263692
• Molecular Formular: C10H8N2O6
• Molecular Mass: 252.18032
• Monoisotopic Mass: 252.03823599
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OCC#N)C(=O)O
• Canonical SMILES: N#CCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)O
• InChI: InChI=1S/C10H8N2O6/c1-17-8-4-6(10(13)14)7(12(15)16)5-9(8)18-3-2-11/h4-5H,3H2,1H3,(H,13,14)
• InChIKey: UJNDDUBWBAQDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11536189
• PubChem SID: 164319602
• PubChem CID: 43311678

CALCULATED PROPERTIES

• Acid pKa: 2.346883
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2096128
• LogD (pH = 7.4): -2.725254
• Log P: 0.7914026
• Molar Refractivity: 58.6292 cm^3
• Polarizability: 21.523989 Å^3
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.242

Product Information

• Purity: 95%