2-[4-(4-nitro-2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 311671
• Molecular Formular: C12H15N5O4
• Molecular Mass: 293.2786
• Monoisotopic Mass: 293.11240399
• SMILES: c1(c2c(non2)ccc1N1CCN(CC1)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ccc2c(c1[N+](=O)[O-])non2
• InChI: InChI=1S/C12H15N5O4/c18-8-7-15-3-5-16(6-4-15)10-2-1-9-11(14-21-13-9)12(10)17(19)20/h1-2,18H,3-8H2
• InChIKey: FTUJMLRZRUABPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-nitro-2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-nitro-2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(4-nitro-2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]ethanol

Database IDs

• CAS Number: 65427-77-2
• MDL Number: MFCD01702641

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0069076
• LogD (pH = 7.4): 0.37494424
• Log P: 0.5283141
• Molar Refractivity: 75.2263 cm^3
• Polarizability: 28.53183 Å^3
• Polar Surface Area: 108.77 Å^2