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

• ChemBase ID: 83075
• Molecular Formular: C5H4BrN3O4S
• Molecular Mass: 282.07196
• Monoisotopic Mass: 280.91058862
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NC
• Canonical SMILES: CNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
• InChI: InChI=1S/C5H4BrN3O4S/c1-7-5-3(9(12)13)2(8(10)11)4(6)14-5/h7H,1H3
• InChIKey: ZFLJGBULUWBXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103269
• PubChem SID: 162070194
• PubChem CID: 2779552

CALCULATED PROPERTIES

• Acid pKa: 14.439634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.857179
• LogD (pH = 7.4): 2.8571787
• Log P: 2.857179
• Molar Refractivity: 53.9496 cm^3
• Polarizability: 19.303902 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true