4-bromo-2-nitro-1-nitrosobenzene

• ChemBase ID: 58828
• Molecular Formular: C6H3BrN2O3
• Molecular Mass: 231.00362
• Monoisotopic Mass: 229.93270397
• SMILES: [N+](=O)(c1c(N=O)ccc(c1)Br)[O-]
• Canonical SMILES: O=Nc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3BrN2O3/c7-4-1-2-5(8-10)6(3-4)9(11)12/h1-3H
• InChIKey: BVLKGTGAXPBHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-1-nitrosobenzene
• IUPAC Traditional name: 4-bromo-2-nitro-1-nitrosobenzene
• Synonyms: 4-Bromo-2-nitro-1-nitrosobenzene

Database IDs

• MDL Number: MFCD16618474
• PubChem SID: 162063591
• PubChem CID: 14972840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7596908
• LogD (pH = 7.4): 2.7596908
• Log P: 2.7596908
• Molar Refractivity: 46.5789 cm^3
• Polarizability: 16.41131 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false