1-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 88773
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: N1(c2ccc(cc2)[N+](=O)[O-])CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-2-4-12(5-3-11)15(17)18/h2-5H,6-9H2,1H3
• InChIKey: QUZMCJMGHMRZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-[4-(4-Nitrophenyl)piperazin-1-yl]ethan-1-one; 1-Acetyl-4-(4-nitrophenyl)piperazine

Database IDs

• CAS Number: 16264-08-7
• MDL Number: MFCD00248261
• PubChem SID: 162075680
• PubChem CID: 2865149

CALCULATED PROPERTIES

• Polarizability: 24.903355 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0952873
• LogD (pH = 7.4): 1.0952878
• Log P: 1.0952878
• Molar Refractivity: 68.1326 cm^3

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Harmful/Irritant