4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 797122
• Molecular Formular: C12H11N4O4-
• Molecular Mass: 275.24014
• Monoisotopic Mass: 275.07802985
• SMILES: C1CN(CCN1C(=O)[O-])c1c(cc(cc1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)C(=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O4/c13-8-9-7-10(16(19)20)1-2-11(9)14-3-5-15(6-4-14)12(17)18/h1-2,7H,3-6H2,(H,17,18)/p-1
• InChIKey: GMEOMVXGHPDVSN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 288251-87-6

CALCULATED PROPERTIES

• Acid pKa: 2.5391579
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4327306
• LogD (pH = 7.4): -2.084901
• Log P: 1.4247811
• Molar Refractivity: 80.5416 cm^3
• Polarizability: 25.330135 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%