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

• ChemBase ID: 121555
• Molecular Formular: C9H9ClN4O4
• Molecular Mass: 272.64516
• Monoisotopic Mass: 272.03123247
• SMILES: c1(c2c(c(cc1N(CCO)C)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(cc(c2c1non2)Cl)N(CCO)C
• InChI: InChI=1S/C9H9ClN4O4/c1-13(2-3-15)6-4-5(10)7-8(12-18-11-7)9(6)14(16)17/h4,15H,2-3H2,1H3
• InChIKey: RGJBQHGWILSDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215908
• PubChem CID: 2772137

CALCULATED PROPERTIES

• Acid pKa: 15.579715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2852392
• LogD (pH = 7.4): 1.2852392
• Log P: 1.2852392
• Molar Refractivity: 64.9852 cm^3
• Polarizability: 24.229357 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true