4-nitro-2-(piperazin-1-yl)benzonitrile

• ChemBase ID: 43486
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: [N+](=O)(c1cc(N2CCNCC2)c(C#N)cc1)[O-]
• Canonical SMILES: N#Cc1ccc(cc1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N4O2/c12-8-9-1-2-10(15(16)17)7-11(9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: XWBKVBMBLPITOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-nitro-2-(piperazin-1-yl)benzonitrile
• Synonyms: 4-Nitro-2-piperazinobenzenecarbonitrile

Database IDs

• MDL Number: MFCD12025915
• PubChem SID: 162048249
• PubChem CID: 45588261

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6175718
• LogD (pH = 7.4): -0.04882494
• Log P: 1.3414418
• Molar Refractivity: 64.2883 cm^3
• Polarizability: 23.35229 Å^3
• Polar Surface Area: 84.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 109 °C; 108-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%