2-tert-butyl-5-nitro-1H-indole

• ChemBase ID: 294856
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: CC(C)(C)c1cc2c([nH]1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cc([nH]2)C(C)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-6-9(14(15)16)4-5-10(8)13-11/h4-7,13H,1-3H3
• InChIKey: KWEGNNIENUBTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-nitro-1H-indole
• IUPAC Traditional name: 2-tert-butyl-5-nitro-1H-indole
• Synonyms: 2-(tert-Butyl)-5-nitro-1H-indole

Database IDs

• CAS Number: 174274-85-2
• MDL Number: MFCD05224888
• PubChem SID: 180680387
• PubChem CID: 10584913

CALCULATED PROPERTIES

• Acid pKa: 15.064387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4770494
• LogD (pH = 7.4): 3.4770494
• Log P: 3.4770494
• Molar Refractivity: 62.0084 cm^3
• Polarizability: 24.67704 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%