1,3-diethyl 2-[(2-nitrophenyl)methyl]propanedioate

• ChemBase ID: 87122
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: O(CC)C(=O)C(Cc1c(cccc1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H17NO6/c1-3-20-13(16)11(14(17)21-4-2)9-10-7-5-6-8-12(10)15(18)19/h5-8,11H,3-4,9H2,1-2H3
• InChIKey: XKWHIUXRQYXRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(2-nitrophenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(2-nitrophenyl)methyl]propanedioate
• Synonyms: Diethyl (2-nitrobenzyl)propane-1,3-dioate; Diethyl 2-(2-nitrobenzyl)malonate

Database IDs

• MDL Number: MFCD00110674
• PubChem SID: 162074238
• PubChem CID: 309274

CALCULATED PROPERTIES

• Acid pKa: 6.762977
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7127395
• LogD (pH = 7.4): 2.023199
• Log P: 2.7356298
• Molar Refractivity: 74.6184 cm^3
• Polarizability: 28.55385 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Harmful