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

• ChemBase ID: 35521
• Molecular Formular: C10H11ClN4O3
• Molecular Mass: 270.67234
• Monoisotopic Mass: 270.05196791
• SMILES: c1(c2c(c(cc1N(CC)CC)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: CCN(c1cc(Cl)c2c(c1[N+](=O)[O-])non2)CC
• InChI: InChI=1S/C10H11ClN4O3/c1-3-14(4-2)7-5-6(11)8-9(13-18-12-8)10(7)15(16)17/h5H,3-4H2,1-2H3
• InChIKey: OXXZTIXFMCJHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
• IUPAC Traditional name: 7-chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
• Synonyms: 7-Chloro-5-(N,N-diethylamino)-4-nitrobenzofurazan; 7-Chloro-N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

Database IDs

• CAS Number: 257932-06-2
• MDL Number: MFCD00576763
• PubChem SID: 160998828
• PubChem CID: 2735726

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.688956
• LogD (pH = 7.4): 2.6889572
• Log P: 2.6889572
• Molar Refractivity: 68.1901 cm^3
• Polarizability: 25.360483 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false