2-bromo-2-nitro-3-(thiophene-2-carbonyloxy)propyl thiophene-2-carboxylate

• ChemBase ID: 79197
• Molecular Formular: C13H10BrNO6S2
• Molecular Mass: 420.2556
• Monoisotopic Mass: 418.91329105
• SMILES: [N+](=O)(C(COC(=O)c1cccs1)(COC(=O)c1cccs1)Br)[O-]
• Canonical SMILES: [O-][N+](=O)C(COC(=O)c1cccs1)(COC(=O)c1cccs1)Br
• InChI: InChI=1S/C13H10BrNO6S2/c14-13(15(18)19,7-20-11(16)9-3-1-5-22-9)8-21-12(17)10-4-2-6-23-10/h1-6H,7-8H2
• InChIKey: RZPPNOFRQWVDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-nitro-3-(thiophene-2-carbonyloxy)propyl thiophene-2-carboxylate
• IUPAC Traditional name: 2-bromo-2-nitro-3-(thiophene-2-carbonyloxy)propyl thiophene-2-carboxylate
• Synonyms: 2-bromo-2-nitro-3-[(2-thienylcarbonyl)oxy]propyl thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00177850
• PubChem SID: 162043960
• PubChem CID: 2774824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.702138
• LogD (pH = 7.4): 4.702138
• Log P: 4.702138
• Molar Refractivity: 86.0877 cm^3
• Polarizability: 33.111595 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true