3-bromo-7-nitro-1H-indole

• ChemBase ID: 813206
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1c(c2cccc(c2[nH]1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]cc2Br
• InChI: InChI=1S/C8H5BrN2O2/c9-6-4-10-8-5(6)2-1-3-7(8)11(12)13/h1-4,10H
• InChIKey: ZJCDMQUXOJHHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-nitro-1H-indole
• IUPAC Traditional name: 3-bromo-7-nitro-1H-indole
• Synonyms: 3-BROMO-7-NITROINDOLE

Database IDs

• CAS Number: 397864-11-8

CALCULATED PROPERTIES

• Acid pKa: 13.070474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7807446
• LogD (pH = 7.4): 2.7807438
• Log P: 2.7807446
• Molar Refractivity: 51.0878 cm^3
• Polarizability: 20.241282 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%