ethyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate

• ChemBase ID: 78735
• Molecular Formular: C11H12N2O7
• Molecular Mass: 284.22218
• Monoisotopic Mass: 284.06445073
• SMILES: [N+](=O)(c1c(c(cc(c1)CCC(=O)OCC)[N+](=O)[O-])O)[O-]
• Canonical SMILES: CCOC(=O)CCc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C11H12N2O7/c1-2-20-10(14)4-3-7-5-8(12(16)17)11(15)9(6-7)13(18)19/h5-6,15H,2-4H2,1H3
• InChIKey: YLIMSIWQDHNBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate
• Synonyms: ethyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate

Database IDs

• MDL Number: MFCD00086921
• PubChem SID: 162043498
• PubChem CID: 2774197

CALCULATED PROPERTIES

• Acid pKa: 3.5967054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5575116
• LogD (pH = 7.4): 0.29505137
• Log P: 2.1346679
• Molar Refractivity: 68.1146 cm^3
• Polarizability: 24.908783 Å^3
• Polar Surface Area: 138.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true