3-methyl-1-(4-nitrophenyl)piperazine

• ChemBase ID: 92077
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2ccc(cc2)[N+](=O)[O-])CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O2/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16/h2-5,9,12H,6-8H2,1H3
• InChIKey: RINDRBNZJSXBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 3-methyl-1-(4-nitrophenyl)piperazine
• Synonyms: 3-Methyl-1-(4-nitrophenyl)piperazine

Database IDs

• MDL Number: MFCD00220471
• PubChem SID: 162078775
• PubChem CID: 2771391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1181272
• LogD (pH = 7.4): 0.37964806
• Log P: 1.9019206
• Molar Refractivity: 62.9855 cm^3
• Polarizability: 23.337118 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-72°C

Safety Information

• Storage Warning: Irritant