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

• ChemBase ID: 121949
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: c12c(c(ccc1non2)N(C)C)N
• Canonical SMILES: CN(c1ccc2c(c1N)non2)C
• InChI: InChI=1S/C8H10N4O/c1-12(2)6-4-3-5-8(7(6)9)11-13-10-5/h3-4H,9H2,1-2H3
• InChIKey: ZZSBFYCJHLWUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216302
• PubChem CID: 666040

CALCULATED PROPERTIES

• Acid pKa: 15.597613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6023035
• LogD (pH = 7.4): 0.60238534
• Log P: 0.6023864
• Molar Refractivity: 51.2638 cm^3
• Polarizability: 18.91892 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true