2-methoxy-6-(2-nitroethenyl)phenol

• ChemBase ID: 80852
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(/C=C/c1c(c(ccc1)OC)O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1O)OC
• InChI: InChI=1S/C9H9NO4/c1-14-8-4-2-3-7(9(8)11)5-6-10(12)13/h2-6,11H,1H3
• InChIKey: VZXBWZSEGHDECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-(2-nitroethenyl)phenol
• IUPAC Traditional name: 2-methoxy-6-(2-nitroethenyl)phenol
• Synonyms: 2-methoxy-6-(2-nitrovinyl)phenol

Database IDs

• MDL Number: MFCD00118400
• PubChem SID: 162067971
• PubChem CID: 5355251

CALCULATED PROPERTIES

• Acid pKa: 8.577151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6657505
• LogD (pH = 7.4): 1.6383497
• Log P: 1.6661115
• Molar Refractivity: 50.4924 cm^3
• Polarizability: 18.920746 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true