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

• ChemBase ID: 121950
• Molecular Formular: C8H9ClN4O
• Molecular Mass: 212.63626
• Monoisotopic Mass: 212.04648861
• SMILES: c12c(c(cc(c1N)N(C)C)Cl)non2
• Canonical SMILES: CN(c1cc(Cl)c2c(c1N)non2)C
• InChI: InChI=1S/C8H9ClN4O/c1-13(2)5-3-4(9)7-8(6(5)10)12-14-11-7/h3H,10H2,1-2H3
• InChIKey: UZRWNDUAEJYSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216303
• PubChem CID: 2038551

CALCULATED PROPERTIES

• Acid pKa: 15.45589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2064286
• LogD (pH = 7.4): 1.206431
• Log P: 1.206431
• Molar Refractivity: 56.0686 cm^3
• Polarizability: 20.84992 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true