5-(5-nitrothiophen-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-4-ium; nitrooxidane

• ChemBase ID: 98045
• Molecular Formular: C10H9F3N4O5S
• Molecular Mass: 354.2624696
• Monoisotopic Mass: 354.02457507
• SMILES: [O-][N+](=O)[O-].s1c(ccc1[N+](=O)[O-])C1=[NH+]CCNC(=C1)C(F)(F)F
• Canonical SMILES: FC(C1=CC(=[NH+]CCN1)c1ccc(s1)[N+](=O)[O-])(F)F.[O-][N+](=O)[O-]
• InChI: InChI=1S/C10H8F3N3O2S.NO3/c11-10(12,13)8-5-6(14-3-4-15-8)7-1-2-9(19-7)16(17)18;2-1(3)4/h1-2,5,15H,3-4H2;/q;-1/p+1
• InChIKey: LZTHNANTJYJUKZ-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-nitrothiophen-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-4-ium; nitrooxidane
• IUPAC Traditional name: 7-(5-nitrothiophen-2-yl)-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-diazepin-1-ium nitronate
• Synonyms: 2,3-Dihydro-5-(2-nitrothienyl)-7-(trifluoromethyl)diazepinium nitrate 98%

Database IDs

• MDL Number: MFCD00213709
• PubChem SID: 162084511
• PubChem CID: 5702862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2454977
• LogD (pH = 7.4): 2.2464628
• Log P: 2.2464752
• Molar Refractivity: 75.6131 cm^3
• Polarizability: 22.760635 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant