5-nitro-2-(4-phenylpiperazin-1-yl)benzonitrile

• ChemBase ID: 33989
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: [N+](=O)(c1cc(c(N2CCN(CC2)c2ccccc2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H16N4O2/c18-13-14-12-16(21(22)23)6-7-17(14)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12H,8-11H2
• InChIKey: SOZFFYQRCNJDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(4-phenylpiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(4-phenylpiperazin-1-yl)benzonitrile
• Synonyms: 5-Nitro-2-(4-phenylpiperazin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD04496889
• PubChem SID: 160997296
• PubChem CID: 3433855

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6134145
• LogD (pH = 7.4): 3.6155822
• Log P: 3.61561
• Molar Refractivity: 90.0815 cm^3
• Polarizability: 32.53156 Å^3
• Polar Surface Area: 76.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false