5-nitro-2-[4-(pyrimidin-2-yl)piperazin-1-yl]benzonitrile

• ChemBase ID: 33986
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: [N+](=O)(c1cc(c(N2CCN(c3ncccn3)CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)c1ncccn1)[N+](=O)[O-]
• InChI: InChI=1S/C15H14N6O2/c16-11-12-10-13(21(22)23)2-3-14(12)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9H2
• InChIKey: XGJOHLYEXNKVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[4-(pyrimidin-2-yl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[4-(pyrimidin-2-yl)piperazin-1-yl]benzonitrile
• Synonyms: 5-Nitro-2-(4-pyrimidin-2-ylpiperazin-1-yl)-benzonitrile

Database IDs

• MDL Number: MFCD07706927
• PubChem SID: 160997293
• PubChem CID: 4811424

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3687658
• LogD (pH = 7.4): 2.3708587
• Log P: 2.3708856
• Molar Refractivity: 86.6918 cm^3
• Polarizability: 30.79077 Å^3
• Polar Surface Area: 101.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false