tert-butyl[(2,4-dibromo-6-nitrophenyl)nitroso]amine

• ChemBase ID: 58830
• Molecular Formular: C10H11Br2N3O3
• Molecular Mass: 381.02064
• Monoisotopic Mass: 378.91671523
• SMILES: [N+](=N\C(C)(C)C)(/c1c([N+](=O)[O-])cc(cc1Br)Br)\[O-]
• Canonical SMILES: Brc1cc(Br)c(c(c1)[N+](=O)[O-])/[N+](=N/C(C)(C)C)/[O-]
• InChI: InChI=1S/C10H11Br2N3O3/c1-10(2,3)13-14(16)9-7(12)4-6(11)5-8(9)15(17)18/h4-5H,1-3H3/b14-13-
• InChIKey: CMTPPSIUBDJINO-YPKPFQOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(2,4-dibromo-6-nitrophenyl)nitroso]amine
• IUPAC Traditional name: tert-butyl(2,4-dibromo-6-nitrophenylnitroso)amine
• Synonyms: tert-Butyl(2,4-dibromo-6-nitrophenyl)diazene oxide

Database IDs

• MDL Number: MFCD16618476
• PubChem SID: 162063593
• PubChem CID: 15527906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3497436
• LogD (pH = 7.4): 3.3497436
• Log P: 3.3497436
• Molar Refractivity: 75.7082 cm^3
• Polarizability: 27.844131 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false