1-(2-nitrophenyl)piperazine hydrochloride

• ChemBase ID: 89490
• Molecular Formular: C10H14ClN3O2
• Molecular Mass: 243.69006
• Monoisotopic Mass: 243.07745438
• SMILES: N1(c2c(cccc2)[N+](=O)[O-])CCNCC1.Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C10H13N3O2.ClH/c14-13(15)10-4-2-1-3-9(10)12-7-5-11-6-8-12;/h1-4,11H,5-8H2;1H
• InChIKey: ZSXNQTQDJNJPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-nitrophenyl)piperazine hydrochloride
• Synonyms: 1-(2-Nitrophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD01335919
• PubChem SID: 162076370
• PubChem CID: 2771404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4627
• LogD (pH = 7.4): 0.116462216
• Log P: 1.4853455
• Molar Refractivity: 58.5667 cm^3
• Polarizability: 21.503956 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true