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

• ChemBase ID: 77619
• Molecular Formular: C13H9ClN4O3
• Molecular Mass: 304.68856
• Monoisotopic Mass: 304.03631785
• SMILES: o1nc2c(n1)c(c(NCc1ccccc1)cc2Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NCc2ccccc2)cc(c2c1non2)Cl
• InChI: InChI=1S/C13H9ClN4O3/c14-9-6-10(15-7-8-4-2-1-3-5-8)13(18(19)20)12-11(9)16-21-17-12/h1-6,15H,7H2
• InChIKey: WOIINWLFYFXRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00576759
• PubChem SID: 162042491
• PubChem CID: 2735475

CALCULATED PROPERTIES

• Acid pKa: 12.517284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7145486
• LogD (pH = 7.4): 3.7145455
• Log P: 3.7145486
• Molar Refractivity: 79.0707 cm^3
• Polarizability: 29.377293 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Irritant