2-[(2-nitrophenyl)methyl]piperazine

• ChemBase ID: 807977
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C1(CNCCN1)Cc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CC1CNCCN1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-4-2-1-3-9(11)7-10-8-12-5-6-13-10/h1-4,10,12-13H,5-8H2
• InChIKey: BGBKVSYUJHJUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(2-nitrophenyl)methyl]piperazine
• Synonyms: 2-(2-NITRO-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8823001
• LogD (pH = 7.4): -0.44058454
• Log P: 1.2840787
• Molar Refractivity: 60.8071 cm^3
• Polarizability: 23.642963 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%