1-(4-nitrobenzoyl)piperazine

• ChemBase ID: 39818
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C11H13N3O3/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2
• InChIKey: HIQSQKKHPVVUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)piperazine
• IUPAC Traditional name: 1-(4-nitrobenzoyl)piperazine
• Synonyms: (4-Nitrophenyl)(piperazino)methanone; (4-Nitrophenyl)(piperazin-1-yl)methanone; 1-(4-Nitrobenzoyl)piperazine

Database IDs

• CAS Number: 72141-41-4
• MDL Number: MFCD00661867
• PubChem SID: 161003125
• PubChem CID: 544791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5987172
• LogD (pH = 7.4): 0.11517296
• Log P: 0.6752941
• Molar Refractivity: 63.0099 cm^3
• Polarizability: 23.235334 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 161 °C; 158-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%