{3-[(5-bromo-3,4-dinitrothiophen-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 81090
• Molecular Formular: C9H13BrN4O4S
• Molecular Mass: 353.19292
• Monoisotopic Mass: 351.98408792
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCCN(C)C
• Canonical SMILES: CN(CCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br)C
• InChI: InChI=1S/C9H13BrN4O4S/c1-12(2)5-3-4-11-9-7(14(17)18)6(13(15)16)8(10)19-9/h11H,3-5H2,1-2H3
• InChIKey: WWPXXDQIDBHFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5-bromo-3,4-dinitrothiophen-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: {3-[(5-bromo-3,4-dinitrothiophen-2-yl)amino]propyl}dimethylamine
• Synonyms: N1-(5-bromo-3,4-dinitro-2-thienyl)-N3,N3-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD00097867
• PubChem SID: 162068209
• PubChem CID: 2776922

CALCULATED PROPERTIES

• Acid pKa: 13.913898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41913557
• LogD (pH = 7.4): 0.9469268
• Log P: 2.9357831
• Molar Refractivity: 76.8341 cm^3
• Polarizability: 27.912722 Å^3
• Polar Surface Area: 106.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true