1-(2-bromo-3-phenylprop-2-en-1-ylidene)-2-(2,4-dinitrophenyl)hydrazine

• ChemBase ID: 80933
• Molecular Formular: C15H11BrN4O4
• Molecular Mass: 391.17624
• Monoisotopic Mass: 389.99636685
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])N/N=C/C(=C/c1ccccc1)/Br)[O-]
• Canonical SMILES: Br/C(=C\c1ccccc1)/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H11BrN4O4/c16-12(8-11-4-2-1-3-5-11)10-17-18-14-7-6-13(19(21)22)9-15(14)20(23)24/h1-10,18H
• InChIKey: RVLRHGCXCBZYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-3-phenylprop-2-en-1-ylidene)-2-(2,4-dinitrophenyl)hydrazine
• IUPAC Traditional name: 1-(2-bromo-3-phenylprop-2-en-1-ylidene)-2-(2,4-dinitrophenyl)hydrazine
• Synonyms: 2-bromo-3-phenylacrylaldehyde 1-(2,4-dinitrophenyl)hydrazone

Database IDs

• MDL Number: MFCD00119117
• PubChem SID: 162068052
• PubChem CID: 9582132

CALCULATED PROPERTIES

• Acid pKa: 11.905538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.1742
• LogD (pH = 7.4): 5.175297
• Log P: 5.1759634
• Molar Refractivity: 96.1309 cm^3
• Polarizability: 33.725018 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false