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

• ChemBase ID: 54707
• Molecular Formular: C14H15NO6
• Molecular Mass: 293.272
• Monoisotopic Mass: 293.08993721
• SMILES: C(=Cc1c([N+](=O)[O-])cccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C14H15NO6/c1-3-20-13(16)11(14(17)21-4-2)9-10-7-5-6-8-12(10)15(18)19/h5-9H,3-4H2,1-2H3
• InChIKey: BLHLIGAACQEKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(2-nitrophenyl)methylidene]propanedioate
• IUPAC Traditional name: diethylmalonate,2-NO2 benzal
• Synonyms: 1,3-diethyl 2-[(2-nitrophenyl)methylidene]propanedioate; 1,3-Diethyl 2-[(2-nitrophenyl)methylidene]-propanedioate

Database IDs

• CAS Number: 17422-56-9
• MDL Number: MFCD02176752
• PubChem SID: 162059470
• PubChem CID: 231460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1353843
• LogD (pH = 7.4): 3.1353843
• Log P: 3.1353843
• Molar Refractivity: 75.4943 cm^3
• Polarizability: 28.37395 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%