4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 28377
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: c12c([N+](=O)[O-])ccc(c1non2)N1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)N1CCCCC1
• InChI: InChI=1S/C11H12N4O3/c16-15(17)9-5-4-8(10-11(9)13-18-12-10)14-6-2-1-3-7-14/h4-5H,1-3,6-7H2
• InChIKey: KQERZOAUQVHYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazole
• Synonyms: 4-Nitro-7-piperidin-1-yl-2,1,3-benzoxadiazole

Database IDs

• MDL Number: MFCD00576861
• PubChem SID: 160991684
• PubChem CID: 2821613

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2216628
• LogD (pH = 7.4): 2.2216628
• Log P: 2.2216628
• Molar Refractivity: 66.0301 cm^3
• Polarizability: 24.507822 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false