1-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine

• ChemBase ID: 311198
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1([N+](=O)[O-])c(cc(N2CCNCC2)cc1)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N1CCCC1)N1CCNCC1
• InChI: InChI=1S/C14H20N4O2/c19-18(20)13-4-3-12(16-9-5-15-6-10-16)11-14(13)17-7-1-2-8-17/h3-4,11,15H,1-2,5-10H2
• InChIKey: HAVYTZCTAHRQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine
• Synonyms: 1-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine

Database IDs

• CAS Number: 330633-83-5
• MDL Number: MFCD01173875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9829999
• LogD (pH = 7.4): 0.56167394
• Log P: 1.9991869
• Molar Refractivity: 79.5321 cm^3
• Polarizability: 29.27773 Å^3
• Polar Surface Area: 61.65 Å^2