2-(4-methylpiperazin-1-yl)-5-nitrobenzonitrile

• ChemBase ID: 33990
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: [N+](=O)(c1cc(c(N2CCN(CC2)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N4O2/c1-14-4-6-15(7-5-14)12-3-2-11(16(17)18)8-10(12)9-13/h2-3,8H,4-7H2,1H3
• InChIKey: LFOKDMGRKXOPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-5-nitrobenzonitrile
• Synonyms: 2-(4-Methylpiperazin-1-yl)-5-nitrobenzonitrile

Database IDs

• CAS Number: 451459-92-0
• MDL Number: MFCD02939906
• PubChem SID: 160997297
• PubChem CID: 2905812

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13197862
• LogD (pH = 7.4): 1.5525302
• Log P: 1.7244897
• Molar Refractivity: 68.5788 cm^3
• Polarizability: 25.18454 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%