1,3-dimethyl 2-(2,4-dinitrophenyl)-2-methylpropanedioate

• ChemBase ID: 40862
• Molecular Formular: C12H12N2O8
• Molecular Mass: 312.23228
• Monoisotopic Mass: 312.05936535
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])C(C(=O)OC)(C)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(C(=O)OC)C
• InChI: InChI=1S/C12H12N2O8/c1-12(10(15)21-2,11(16)22-3)8-5-4-7(13(17)18)6-9(8)14(19)20/h4-6H,1-3H3
• InChIKey: GSJYBPLNWGEKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(2,4-dinitrophenyl)-2-methylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(2,4-dinitrophenyl)-2-methylpropanedioate
• Synonyms: Dimethyl 2-(2,4-dinitrophenyl)-2-methylmalonate

Database IDs

• MDL Number: MFCD03617951
• PubChem SID: 162045625
• PubChem CID: 2763686

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.073444
• LogD (pH = 7.4): 2.073444
• Log P: 2.073444
• Molar Refractivity: 72.3459 cm^3
• Polarizability: 26.963186 Å^3
• Polar Surface Area: 144.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%