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

• ChemBase ID: 310643
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1([N+](=O)[O-])c(N2CC(NCC2)C)ccc(c1)Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3
• InChIKey: GIRKMKZFBUAZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 331657-28-4
• MDL Number: MFCD00442098

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4784977
• LogD (pH = 7.4): 1.0635828
• Log P: 2.5059652
• Molar Refractivity: 66.7861 cm^3
• Polarizability: 25.24146 Å^3
• Polar Surface Area: 58.41 Å^2