5-bromo-N-(3-methoxypropyl)-3,4-dinitrothiophen-2-amine

• ChemBase ID: 81093
• Molecular Formular: C8H10BrN3O5S
• Molecular Mass: 340.1511
• Monoisotopic Mass: 338.95245344
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCCOC
• Canonical SMILES: COCCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
• InChI: InChI=1S/C8H10BrN3O5S/c1-17-4-2-3-10-8-6(12(15)16)5(11(13)14)7(9)18-8/h10H,2-4H2,1H3
• InChIKey: AFRAACJOIUWOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097874
• PubChem SID: 162068212
• PubChem CID: 2776927

CALCULATED PROPERTIES

• Acid pKa: 13.881769
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.870163
• LogD (pH = 7.4): 2.870163
• Log P: 2.870163
• Molar Refractivity: 69.8585 cm^3
• Polarizability: 25.410704 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true