1,3-dimethyl 2-(5-methyl-2,4-dinitrophenyl)propanedioate

• ChemBase ID: 75482
• Molecular Formular: C12H12N2O8
• Molecular Mass: 312.23228
• Monoisotopic Mass: 312.05936535
• SMILES: O=C(OC)C(c1c(cc(c(c1)C)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)C(c1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C12H12N2O8/c1-6-4-7(10(11(15)21-2)12(16)22-3)9(14(19)20)5-8(6)13(17)18/h4-5,10H,1-3H3
• InChIKey: RYAWZUFEAJRVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(5-methyl-2,4-dinitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(5-methyl-2,4-dinitrophenyl)propanedioate
• Synonyms: Dimethyl 2-(5-methyl-2,4-dinitrophenyl)malonate; Dimethyl (5-methyl-2,4-dinitrophenyl)malonate 98%

Database IDs

• MDL Number: MFCD09475811
• PubChem SID: 162040400
• PubChem CID: 26369828

CALCULATED PROPERTIES

• Acid pKa: 1.8911526
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0256329
• LogD (pH = 7.4): -1.1662159
• Log P: 2.030851
• Molar Refractivity: 72.8861 cm^3
• Polarizability: 26.896202 Å^3
• Polar Surface Area: 144.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant