3-[(2-nitrophenyl)methyl]piperazin-2-one

• ChemBase ID: 808471
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: C1(=O)C(NCCN1)Cc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: O=C1NCCNC1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O3/c15-11-9(12-5-6-13-11)7-8-3-1-2-4-10(8)14(16)17/h1-4,9,12H,5-7H2,(H,13,15)
• InChIKey: AVWFKFYAVYPARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-nitrophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(2-nitrophenyl)methyl]piperazin-2-one
• Synonyms: 3-(2-NITRO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.430796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.361535
• LogD (pH = 7.4): 0.6416034
• Log P: 0.69538814
• Molar Refractivity: 60.9613 cm^3
• Polarizability: 23.442324 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%