2-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile

• ChemBase ID: 33992
• Molecular Formular: C16H14N4O4
• Molecular Mass: 326.30676
• Monoisotopic Mass: 326.10150495
• SMILES: [N+](=O)(c1cc(c(N2CCN(C(=O)c3occc3)CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)C(=O)c1ccco1)[N+](=O)[O-]
• InChI: InChI=1S/C16H14N4O4/c17-11-12-10-13(20(22)23)3-4-14(12)18-5-7-19(8-6-18)16(21)15-2-1-9-24-15/h1-4,9-10H,5-8H2
• InChIKey: GZIAVHMQEZPYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
• Synonyms: 2-[4-(2-Furoyl)piperazin-1-yl]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD07355516
• PubChem SID: 160997299
• PubChem CID: 4811249

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.865805
• LogD (pH = 7.4): 1.865805
• Log P: 1.865805
• Molar Refractivity: 86.9156 cm^3
• Polarizability: 31.204214 Å^3
• Polar Surface Area: 106.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false