7-chloro-5-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazole

• ChemBase ID: 121556
• Molecular Formular: C12H13ClN4O3
• Molecular Mass: 296.70962
• Monoisotopic Mass: 296.06761798
• SMILES: c1(c2c(c(cc1N1CCC(CC1)C)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: CC1CCN(CC1)c1cc(Cl)c2c(c1[N+](=O)[O-])non2
• InChI: InChI=1S/C12H13ClN4O3/c1-7-2-4-16(5-3-7)9-6-8(13)10-11(15-20-14-10)12(9)17(18)19/h6-7H,2-5H2,1H3
• InChIKey: CLZKWKBSTKVFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
• IUPAC Traditional name: 7-chloro-5-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
• Synonyms: 7-chloro-5-(4-methylpiperidin-1-yl)-4-nitrobenzo[c][1,2,5]oxadiazole

Database IDs

• PubChem SID: 162215909
• PubChem CID: 2772138

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1127257
• LogD (pH = 7.4): 3.1127264
• Log P: 3.1127264
• Molar Refractivity: 75.3835 cm^3
• Polarizability: 28.300962 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true