1-[(3-nitrophenyl)methyl]piperazine

• ChemBase ID: 311261
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: [N+](=O)(c1cc(CN2CCNCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12H,4-7,9H2
• InChIKey: NPEYPFYIBGIHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-nitrophenyl)methyl]piperazine
• Synonyms: 1-(3-nitrobenzyl)piperazine

Database IDs

• CAS Number: 203047-37-4
• MDL Number: MFCD02256025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8053777
• LogD (pH = 7.4): -0.4900608
• Log P: 1.3186984
• Molar Refractivity: 61.6766 cm^3
• Polarizability: 23.714348 Å^3
• Polar Surface Area: 58.41 Å^2