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

• ChemBase ID: 288773
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H14ClN3O2/c1-13-4-6-14(7-5-13)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3
• InChIKey: UFFIYCVVTWWGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16154-62-4
• PubChem SID: 180674304
• PubChem CID: 2837294

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.297858
• LogD (pH = 7.4): 2.4018981
• Log P: 2.472438
• Molar Refractivity: 67.662 cm^3
• Polarizability: 25.254648 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%