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

• ChemBase ID: 147788
• Molecular Formular: C14H16N2O6
• Molecular Mass: 308.28664
• Monoisotopic Mass: 308.10083624
• SMILES: CCOC(=O)C(=CNc1cccc(c1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1cccc(c1)[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C14H16N2O6/c1-3-21-13(17)12(14(18)22-4-2)9-15-10-6-5-7-11(8-10)16(19)20/h5-9,15H,3-4H2,1-2H3
• InChIKey: VNKXJOYRWHAQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(3-nitrophenyl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(3-nitrophenyl)amino]methylidene}propanedioate
• Synonyms: Diethyl (3-nitrophenylaminomethylene)malonate; 二乙基(3-硝基苯胺亚甲基)丙二酸

Database IDs

• CAS Number: 40107-10-6
• MDL Number: MFCD00718410
• PubChem SID: 24874400; 162241971
• PubChem CID: 3694510

CALCULATED PROPERTIES

• Acid pKa: 11.222699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.376134
• LogD (pH = 7.4): 2.3760726
• Log P: 2.3761346
• Molar Refractivity: 79.694 cm^3
• Polarizability: 29.46772 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: O2NC6H4NHCH=C(CO2C2H5)2

DETAILS

Sigma Aldrich - 524255

Packaging
5 g in glass bottle