1-(2-chloro-6-nitrophenyl)-3-methylpiperazine

• ChemBase ID: 311202
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: N1(c2c([N+](=O)[O-])cccc2Cl)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H14ClN3O2/c1-8-7-14(6-5-13-8)11-9(12)3-2-4-10(11)15(16)17/h2-4,8,13H,5-7H2,1H3
• InChIKey: NECMVUPTUANASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-nitrophenyl)-3-methylpiperazine
• IUPAC Traditional name: 1-(2-chloro-6-nitrophenyl)-3-methylpiperazine
• Synonyms: 1-(2-chloro-6-nitrophenyl)-3-methylpiperazine

Database IDs

• CAS Number: 500210-07-1
• MDL Number: MFCD01832060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46101868
• LogD (pH = 7.4): 1.0997692
• Log P: 2.5059652
• Molar Refractivity: 66.7861 cm^3
• Polarizability: 25.256683 Å^3
• Polar Surface Area: 58.41 Å^2