1-(2,4-dinitrophenyl)-2-[1-(3-phenyloxiran-2-yl)pentylidene]hydrazine

• ChemBase ID: 81848
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: O1C(C1c1ccccc1)/C(=N/Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])/CCCC
• Canonical SMILES: CCCC/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/C1OC1c1ccccc1
• InChI: InChI=1S/C19H20N4O5/c1-2-3-9-16(19-18(28-19)13-7-5-4-6-8-13)21-20-15-11-10-14(22(24)25)12-17(15)23(26)27/h4-8,10-12,18-20H,2-3,9H2,1H3
• InChIKey: NCQXLXKULSCVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-[1-(3-phenyloxiran-2-yl)pentylidene]hydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-[1-(3-phenyloxiran-2-yl)pentylidene]hydrazine
• Synonyms: 1-(3-phenyloxiran-2-yl)pentan-1-one 1-(2,4-dinitrophenyl)hydrazone

Database IDs

• MDL Number: MFCD00208372
• PubChem SID: 162068967
• PubChem CID: 9582189

CALCULATED PROPERTIES

• Acid pKa: 11.168988
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.9895506
• LogD (pH = 7.4): 5.9904084
• Log P: 5.991336
• Molar Refractivity: 104.9233 cm^3
• Polarizability: 38.411457 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false