N-benzyl-5-bromo-3,4-dinitrothiophen-2-amine

• ChemBase ID: 83080
• Molecular Formular: C11H8BrN3O4S
• Molecular Mass: 358.16792
• Monoisotopic Mass: 356.94188875
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c(NCc2ccccc2)sc(c1[N+](=O)[O-])Br
• InChI: InChI=1S/C11H8BrN3O4S/c12-10-8(14(16)17)9(15(18)19)11(20-10)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2
• InChIKey: NGKIHRDZKFIDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-bromo-3,4-dinitrothiophen-2-amine
• IUPAC Traditional name: N-benzyl-5-bromo-3,4-dinitrothiophen-2-amine
• Synonyms: N2-benzyl-5-bromo-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00113503
• PubChem SID: 162070199
• PubChem CID: 2779561

CALCULATED PROPERTIES

• Acid pKa: 12.972318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.581652
• LogD (pH = 7.4): 4.5816507
• Log P: 4.581652
• Molar Refractivity: 78.5622 cm^3
• Polarizability: 28.524708 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true