(Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine

• ChemBase ID: 3355
• Molecular Formular: C14H11ClN4O4
• Molecular Mass: 334.71454
• Monoisotopic Mass: 334.04688253
• SMILES: [O-][N+](=O)c1cc(c(N/N=C(\CCl)/c2ccccc2)cc1)[N+](=O)[O-]
• Canonical SMILES: ClC/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+
• InChIKey: HNLCJXKVYWWDTN-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine
• IUPAC Traditional name: @vanoxerine
• Brand Name: Acetophenone, 2-chloro-, 2,4-(dinitrophenyl)hydrazone; Ethanone, 2-chloro-1-phenyl-, (2,4-dinitrophenyl)hydrazone
• Synonyms: Vanoxerine

Database IDs

• PubChem SID: 46504818; 160966796
• PubChem CID: 5361022

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000512
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.711121
• LogD (pH = 7.4): 4.7123985
• Log P: 4.71307
• Molar Refractivity: 87.6011 cm^3
• Polarizability: 31.12577 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.49
• LOG S: -5.18
• Solubility (Water): 2.19e-03 g/l

DETAILS

DrugBank - DB03701

Drug information: experimental