1-methyl-4-(4-nitrobenzoyl)piperazine

• ChemBase ID: 292305
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O3/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18/h2-5H,6-9H2,1H3
• InChIKey: UMRXCSPRJVBXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-nitrobenzoyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(4-nitrobenzoyl)piperazine
• Synonyms: (4-Methylpiperazin-1-yl)(4-nitrophenyl)methanone

Database IDs

• CAS Number: 21091-98-5
• PubChem SID: 180677836
• PubChem CID: 716396

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20692648
• LogD (pH = 7.4): 0.971808
• Log P: 1.058342
• Molar Refractivity: 67.3004 cm^3
• Polarizability: 25.06533 Å^3
• Polar Surface Area: 66.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%