1-(5-bromo-3,4-dinitrothiophen-2-yl)pyrrolidine

• ChemBase ID: 83074
• Molecular Formular: C8H8BrN3O4S
• Molecular Mass: 322.13582
• Monoisotopic Mass: 320.94188875
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Br)N1CCCC1
• InChI: InChI=1S/C8H8BrN3O4S/c9-7-5(11(13)14)6(12(15)16)8(17-7)10-3-1-2-4-10/h1-4H2
• InChIKey: KFLDZDUTUDDCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-3,4-dinitrothiophen-2-yl)pyrrolidine
• IUPAC Traditional name: 1-(5-bromo-3,4-dinitrothiophen-2-yl)pyrrolidine
• Synonyms: 1-(5-bromo-3,4-dinitro-2-thienyl)pyrrolidine

Database IDs

• MDL Number: MFCD00103266
• PubChem SID: 162070193
• PubChem CID: 2779550

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2482421
• LogD (pH = 7.4): 3.2482421
• Log P: 3.2482421
• Molar Refractivity: 65.7254 cm^3
• Polarizability: 23.939205 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true