ethyl 2,2-bis(2,4-dinitrophenyl)acetate

• ChemBase ID: 81997
• Molecular Formular: C16H12N4O10
• Molecular Mass: 420.28728
• Monoisotopic Mass: 420.0553426
• SMILES: [N+](=O)(c1cc(ccc1C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
• InChIKey: CMVIALRRHVVWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-bis(2,4-dinitrophenyl)acetate
• IUPAC Traditional name: ethyl 2,2-bis(2,4-dinitrophenyl)acetate
• Synonyms: ethyl 2,2-di(2,4-dinitrophenyl)acetate

Database IDs

• MDL Number: MFCD00051351
• PubChem SID: 162069116
• PubChem CID: 22085

CALCULATED PROPERTIES

• Acid pKa: 15.669912
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.5504231
• LogD (pH = 7.4): 3.5504231
• Log P: 3.5504231
• Molar Refractivity: 100.8516 cm^3
• Polarizability: 35.937206 Å^3
• Polar Surface Area: 209.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true