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

• ChemBase ID: 34001
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: [N+](=O)(c1cc(c(N2CCN(CC2)CCO)cc1)C#N)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N4O3/c14-10-11-9-12(17(19)20)1-2-13(11)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2
• InChIKey: LIJBPUOVLYUVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrobenzonitrile
• Synonyms: 2-[4-(2-Hydroxyethyl)piperazin-1-yl]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD09455438
• PubChem SID: 160997308
• PubChem CID: 17221374

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4418639
• LogD (pH = 7.4): 0.8984141
• Log P: 1.0343876
• Molar Refractivity: 75.8753 cm^3
• Polarizability: 27.672798 Å^3
• Polar Surface Area: 96.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false