3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 233018
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: [N+](=O)(c1ccc(N2CCN(C(=O)CC#N)CC2)cc1)[O-]
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N4O3/c14-6-5-13(18)16-9-7-15(8-10-16)11-1-3-12(4-2-11)17(19)20/h1-4H,5,7-10H2
• InChIKey: KUMCXTMKBWPBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropanenitrile

Database IDs

• CAS Number: 122648-74-2
• MDL Number: MFCD02251280
• PubChem SID: 164288928
• PubChem CID: 3845551

CALCULATED PROPERTIES

• Acid pKa: 8.433353
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0449593
• LogD (pH = 7.4): 1.0070395
• Log P: 1.0454651
• Molar Refractivity: 73.456 cm^3
• Polarizability: 26.620855 Å^3
• Polar Surface Area: 93.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.177

Product Information

• Purity: 95%