3-(3-nitrophenyl)piperazin-2-one

• ChemBase ID: 808301
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: C1(=O)C(NCCN1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=C1NCCNC1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c14-10-9(11-4-5-12-10)7-2-1-3-8(6-7)13(15)16/h1-3,6,9,11H,4-5H2,(H,12,14)
• InChIKey: BXEATMOCCZETKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)piperazin-2-one
• IUPAC Traditional name: 3-(3-nitrophenyl)piperazin-2-one
• Synonyms: 3-(3-NITRO-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.2006445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17506747
• LogD (pH = 7.4): 0.39153576
• Log P: 0.40672693
• Molar Refractivity: 56.2063 cm^3
• Polarizability: 21.609524 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%