1,3-diethyl 2-(2-nitrophenyl)propanedioate

• ChemBase ID: 255437
• Molecular Formular: C13H15NO6
• Molecular Mass: 281.2613
• Monoisotopic Mass: 281.08993721
• SMILES: [N+](=O)(c1c(C(C(=O)OCC)C(=O)OCC)cccc1)[O-]
• Canonical SMILES: CCOC(=O)C(c1ccccc1[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C13H15NO6/c1-3-19-12(15)11(13(16)20-4-2)9-7-5-6-8-10(9)14(17)18/h5-8,11H,3-4H2,1-2H3
• InChIKey: ZOUAMWVPTIVCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-nitrophenyl)propanedioate
• Synonyms: diethyl (2-nitrophenyl)malonate

Database IDs

• MDL Number: MFCD06204601
• PubChem SID: 164311347
• PubChem CID: 12486450

CALCULATED PROPERTIES

• Acid pKa: 9.490999
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2910168
• LogD (pH = 7.4): 2.2875557
• Log P: 2.2910612
• Molar Refractivity: 70.0174 cm^3
• Polarizability: 26.727455 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%