1,3-diethyl 2-[(2,4-dinitrophenyl)amino]propanedioate

• ChemBase ID: 36981
• Molecular Formular: C13H15N3O8
• Molecular Mass: 341.2735
• Monoisotopic Mass: 341.08591446
• SMILES: c1c(ccc(c1[N+](=O)[O-])NC(C(=O)OCC)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O8/c1-3-23-12(17)11(13(18)24-4-2)14-9-6-5-8(15(19)20)7-10(9)16(21)22/h5-7,11,14H,3-4H2,1-2H3
• InChIKey: MPHCNHFCIHRMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(2,4-dinitrophenyl)amino]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(2,4-dinitrophenyl)amino]propanedioate
• Synonyms: Diethyl [(2,4-dinitrophenyl)amino]malonate

Database IDs

• MDL Number: MFCD12028062
• PubChem SID: 161000288
• PubChem CID: 25220432

CALCULATED PROPERTIES

• Acid pKa: 6.987863
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4405026
• LogD (pH = 7.4): 1.9520208
• Log P: 2.4536977
• Molar Refractivity: 82.0013 cm^3
• Polarizability: 29.950369 Å^3
• Polar Surface Area: 156.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false