7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine

• ChemBase ID: 73781
• Molecular Formular: C6H3ClN4O3
• Molecular Mass: 214.56602
• Monoisotopic Mass: 213.98936766
• SMILES: o1nc2c(n1)c(cc(c2[N+](=O)[O-])N)Cl
• Canonical SMILES: [O-][N+](=O)c1c(N)cc(c2c1non2)Cl
• InChI: InChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2
• InChIKey: MZWTWPQGWLSURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
• IUPAC Traditional name: 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
• Synonyms: 5-Amino-7-chloro-4-nitrobenzofurazan; 7-chloro-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine

Database IDs

• MDL Number: MFCD00748795
• PubChem SID: 162038700
• PubChem CID: 2735302

CALCULATED PROPERTIES

• Acid pKa: 14.568338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6883714
• LogD (pH = 7.4): 1.6883714
• Log P: 1.6883714
• Molar Refractivity: 48.9647 cm^3
• Polarizability: 18.098213 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-277°C

Safety Information

• Storage Warning: Irritant