7-chloro-5-N,5-N-diethyl-2,1,3-benzoxadiazole-4,5-diamine

• ChemBase ID: 121945
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: c12c(c(cc(c1N)N(CC)CC)Cl)non2
• Canonical SMILES: CCN(c1cc(Cl)c2c(c1N)non2)CC
• InChI: InChI=1S/C10H13ClN4O/c1-3-15(4-2)7-5-6(11)9-10(8(7)12)14-16-13-9/h5H,3-4,12H2,1-2H3
• InChIKey: GIVHJKBAXPVFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-N,5-N-diethyl-2,1,3-benzoxadiazole-4,5-diamine
• IUPAC Traditional name: 7-chloro-5-N,5-N-diethyl-2,1,3-benzoxadiazole-4,5-diamine
• Synonyms: 7-chloro-N5,N5-diethylbenzo[c][1,2,5]oxadiazole-4,5-diamine

Database IDs

• PubChem SID: 162216298
• PubChem CID: 1939012

CALCULATED PROPERTIES

• Acid pKa: 15.421954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9200338
• LogD (pH = 7.4): 1.9200468
• Log P: 1.920047
• Molar Refractivity: 65.5658 cm^3
• Polarizability: 24.515411 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true