2-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile

• ChemBase ID: 33995
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: [N+](=O)(c1cc(c(N2CCN(c3ccc(cc3)OC)CC2)cc1)C#N)[O-]
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C18H18N4O3/c1-25-17-5-2-15(3-6-17)20-8-10-21(11-9-20)18-7-4-16(22(23)24)12-14(18)13-19/h2-7,12H,8-11H2,1H3
• InChIKey: SKAJBVPTUXUHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile
• Synonyms: 2-[4-(4-Methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD02939907
• PubChem SID: 160997302
• PubChem CID: 4572697

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4498515
• LogD (pH = 7.4): 3.457836
• Log P: 3.4579387
• Molar Refractivity: 96.5447 cm^3
• Polarizability: 35.061672 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false