methyl 2,4-dihydroxy-5-nitrobenzoate

• ChemBase ID: 289850
• Molecular Formular: C8H7NO6
• Molecular Mass: 213.14428
• Monoisotopic Mass: 213.02733695
• SMILES: O=C(OC)c1cc([N+](=O)[O-])c(O)cc1O
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1O)O
• InChI: InChI=1S/C8H7NO6/c1-15-8(12)4-2-5(9(13)14)7(11)3-6(4)10/h2-3,10-11H,1H3
• InChIKey: RTNOQYZDKMGQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dihydroxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 2,4-dihydroxy-5-nitrobenzoate
• Synonyms: Methyl 2,4-dihydroxy-5-nitrobenzoate

Database IDs

• CAS Number: 271261-71-3
• PubChem SID: 180675381
• PubChem CID: 11715465

CALCULATED PROPERTIES

• Acid pKa: 5.8004727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7852833
• LogD (pH = 7.4): 0.42745924
• Log P: 1.9595764
• Molar Refractivity: 48.3656 cm^3
• Polarizability: 18.079277 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%