(E)-1-(2,4-dinitrophenyl)-2-(2-methylbutylidene)hydrazine

• ChemBase ID: 173129
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: c1c(ccc(c1[N+](=O)[O-])N/N=C/C(CC)C)[N+](=O)[O-]
• Canonical SMILES: CCC(/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C11H14N4O4/c1-3-8(2)7-12-13-10-5-4-9(14(16)17)6-11(10)15(18)19/h4-8,13H,3H2,1-2H3/b12-7+
• InChIKey: DNNWUTZYPFHFCR-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-(2,4-dinitrophenyl)-2-(2-methylbutylidene)hydrazine
• IUPAC Traditional name: (E)-1-(2,4-dinitrophenyl)-2-(2-methylbutylidene)hydrazine
• Synonyms: 2-Methylbutanal 2-(2,4-Dinitrophenyl)hydrazone; 2-Methylbutyraldehyde (2,4-Dinitrophenyl)hydrazone; α-Methylbutyraldehyde 2,4-Dinitrophenylhydrazone; 2-Methylbutanal 2,4-Dinitrophenylhydrazone

Database IDs

• CAS Number: 1646-99-7
• PubChem SID: 164229039
• PubChem CID: 12418702

CALCULATED PROPERTIES

• Acid pKa: 12.945827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9346244
• LogD (pH = 7.4): 3.945368
• Log P: 3.9509618
• Molar Refractivity: 71.9078 cm^3
• Polarizability: 25.231655 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M266210

2,4-Dinitrophenylhydrazone (DNPH) derivative.

REFERENCES

• Lindsay, R.C., et al.: J. Food Sci., 29, 266 (1964)