2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzonitrile

• ChemBase ID: 33993
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: [N+](=O)(c1cc(c(N2CCN(Cc3cc4c(OCO4)cc3)CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)Cc1ccc2c(c1)OCO2)[N+](=O)[O-]
• InChI: InChI=1S/C19H18N4O4/c20-11-15-10-16(23(24)25)2-3-17(15)22-7-5-21(6-8-22)12-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10H,5-8,12-13H2
• InChIKey: DYGFSULILRSVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzonitrile
• Synonyms: 2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD05394174
• PubChem SID: 160997300
• PubChem CID: 9295835

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.812205
• LogD (pH = 7.4): 2.9866707
• Log P: 3.0721962
• Molar Refractivity: 99.9625 cm^3
• Polarizability: 37.250935 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false