2-(4-nitrophenyl)piperazine

• ChemBase ID: 811885
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C1(CNCCN1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1NCCNC1
• InChI: InChI=1S/C10H13N3O2/c14-13(15)9-3-1-8(2-4-9)10-7-11-5-6-12-10/h1-4,10-12H,5-7H2
• InChIKey: WWRUGVIJFUXWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 2-(4-nitrophenyl)piperazine
• Synonyms: 2-(4-NITRO-PHENYL)-PIPERAZINE

Database IDs

• CAS Number: 137684-53-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9954966
• LogD (pH = 7.4): -0.41216284
• Log P: 0.99541754
• Molar Refractivity: 56.0521 cm^3
• Polarizability: 21.875538 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%