methyl 4-[(E)-2-(dimethylamino)ethenyl]-3,5-dinitrobenzoate

• ChemBase ID: 797231
• Molecular Formular: C12H13N3O6
• Molecular Mass: 295.24812
• Monoisotopic Mass: 295.08043515
• SMILES: c1(C(=O)OC)cc(c(c(c1)[N+](=O)[O-])/C=C/N(C)C)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])/C=C/N(C)C
• InChI: InChI=1S/C12H13N3O6/c1-13(2)5-4-9-10(14(17)18)6-8(12(16)21-3)7-11(9)15(19)20/h4-7H,1-3H3/b5-4+
• InChIKey: XQXLEMPTISWGMH-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(E)-2-(dimethylamino)ethenyl]-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 4-[(E)-2-(dimethylamino)ethenyl]-3,5-dinitrobenzoate
• Synonyms: (E)-Methyl 4-(2-(diMethylaMino)vinyl)-3,5-dinitrobenzoate

Database IDs

• CAS Number: 597562-13-5

CALCULATED PROPERTIES

• Acid pKa: 18.398285
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2915723
• LogD (pH = 7.4): 2.1458857
• Log P: 2.1814282
• Molar Refractivity: 74.1151 cm^3
• Polarizability: 26.993793 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%