4-(5-bromo-3,4-dinitrothiophen-2-yl)morpholine

• ChemBase ID: 81089
• Molecular Formular: C8H8BrN3O5S
• Molecular Mass: 338.13522
• Monoisotopic Mass: 336.93680337
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Br)N1CCOCC1
• InChI: InChI=1S/C8H8BrN3O5S/c9-7-5(11(13)14)6(12(15)16)8(18-7)10-1-3-17-4-2-10/h1-4H2
• InChIKey: PGWRTFXJMSGSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103264
• PubChem SID: 162068208
• PubChem CID: 2776921

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.623944
• LogD (pH = 7.4): 2.623944
• Log P: 2.623944
• Molar Refractivity: 67.2589 cm^3
• Polarizability: 24.739729 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true