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

• ChemBase ID: 33981
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: [N+](=O)(c1cc(c(N2CCN(c3ncccc3)CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)c1ccccn1)[N+](=O)[O-]
• InChI: InChI=1S/C16H15N5O2/c17-12-13-11-14(21(22)23)4-5-15(13)19-7-9-20(10-8-19)16-3-1-2-6-18-16/h1-6,11H,7-10H2
• InChIKey: MNZLAFDTNQFKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04599200
• PubChem SID: 160997288
• PubChem CID: 7923100

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1253347
• LogD (pH = 7.4): 2.950456
• Log P: 2.992395
• Molar Refractivity: 88.2381 cm^3
• Polarizability: 31.651062 Å^3
• Polar Surface Area: 88.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false