2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethan-1-ol

• ChemBase ID: 121510
• Molecular Formular: C8H7ClN4O4
• Molecular Mass: 258.61858
• Monoisotopic Mass: 258.0155824
• SMILES: c12c(c(cc(c1non2)Cl)NCCO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NCCO)cc(c2c1non2)Cl
• InChI: InChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2
• InChIKey: NNUHMROEIBTAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
• Synonyms: 2-((7-chloro-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)ethanol

Database IDs

• PubChem SID: 162215863
• PubChem CID: 2772107

CALCULATED PROPERTIES

• Acid pKa: 12.673994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2999735
• LogD (pH = 7.4): 1.2999713
• Log P: 1.2999735
• Molar Refractivity: 60.7504 cm^3
• Polarizability: 22.418001 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true