1-[(2-nitrophenyl)methyl]piperazine

• ChemBase ID: 311367
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: [N+](=O)(c1c(CN2CCNCC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-4,12H,5-9H2
• InChIKey: AMMRJTDWARUWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-nitrophenyl)methyl]piperazine
• Synonyms: 1-(2-nitrobenzyl)piperazine

Database IDs

• CAS Number: 89292-83-1
• MDL Number: MFCD02223758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.805789
• LogD (pH = 7.4): -0.49032146
• Log P: 1.3186984
• Molar Refractivity: 61.6766 cm^3
• Polarizability: 23.714685 Å^3
• Polar Surface Area: 58.41 Å^2