5-bromo-3,4-dinitro-N-(2-phenylethyl)thiophen-2-amine

• ChemBase ID: 81092
• Molecular Formular: C12H10BrN3O4S
• Molecular Mass: 372.1945
• Monoisotopic Mass: 370.95753882
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c(NCCc2ccccc2)sc(c1[N+](=O)[O-])Br
• InChI: InChI=1S/C12H10BrN3O4S/c13-11-9(15(17)18)10(16(19)20)12(21-11)14-7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2
• InChIKey: HWOVTJOQJZTNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dinitro-N-(2-phenylethyl)thiophen-2-amine
• IUPAC Traditional name: 5-bromo-3,4-dinitro-N-(2-phenylethyl)thiophen-2-amine
• Synonyms: N2-phenethyl-5-bromo-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00097875
• PubChem SID: 162068211
• PubChem CID: 2776925

CALCULATED PROPERTIES

• Acid pKa: 13.816967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.870313
• LogD (pH = 7.4): 4.870313
• Log P: 4.870313
• Molar Refractivity: 83.3172 cm^3
• Polarizability: 30.25655 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true