trimethyl[2-(5-nitrofuran-2-yl)ethenyl]azanium bromide

• ChemBase ID: 83289
• Molecular Formular: C9H13BrN2O3
• Molecular Mass: 277.11512
• Monoisotopic Mass: 276.01095429
• SMILES: [N+](=O)(c1ccc(o1)/C=C/[N+](C)(C)C)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)/C=C/[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C9H13N2O3.BrH/c1-11(2,3)7-6-8-4-5-9(14-8)10(12)13;/h4-7H,1-3H3;1H/q+1;/p-1
• InChIKey: FKZZWBNOOIOVMQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(5-nitrofuran-2-yl)ethenyl]azanium bromide
• IUPAC Traditional name: trimethyl[2-(5-nitrofuran-2-yl)ethenyl]azanium bromide
• Synonyms: trimethyl[2-(5-nitro-2-furyl)vinyl]ammonium bromide

Database IDs

• MDL Number: MFCD00098945
• PubChem SID: 162070408
• PubChem CID: 5709145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.774832
• LogD (pH = 7.4): -2.774832
• Log P: -2.774832
• Molar Refractivity: 64.3313 cm^3
• Polarizability: 19.614798 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true