1-(2-chloro-4-nitrophenyl)-3-methylpiperazine

• ChemBase ID: 310644
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: [N+](=O)(c1cc(c(N2CC(NCC2)C)cc1)Cl)[O-]
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3
• InChIKey: CNROPYCGZCFWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine
• IUPAC Traditional name: 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine
• Synonyms: 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine

Database IDs

• CAS Number: 392710-17-7
• MDL Number: MFCD00442099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49223152
• LogD (pH = 7.4): 1.0338198
• Log P: 2.5059652
• Molar Refractivity: 66.7861 cm^3
• Polarizability: 25.254644 Å^3
• Polar Surface Area: 58.41 Å^2