2-(3-nitrophenyl)piperazine

• ChemBase ID: 66291
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1C(CNCC1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C1CNCCN1
• InChI: InChI=1S/C10H13N3O2/c14-13(15)9-3-1-2-8(6-9)10-7-11-4-5-12-10/h1-3,6,10-12H,4-5,7H2
• InChIKey: VGANTLKDSNLDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)piperazine
• IUPAC Traditional name: 2-(3-nitrophenyl)piperazine
• Synonyms: 2-(3-Nitrophenyl)piperazine

Database IDs

• CAS Number: 65709-29-7
• MDL Number: MFCD05864685
• PubChem SID: 162032029
• PubChem CID: 21838666

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9597533
• LogD (pH = 7.4): -0.34725645
• Log P: 0.99541754
• Molar Refractivity: 56.0521 cm^3
• Polarizability: 21.875593 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%