3-bromo-6-nitro-1H-indole

• ChemBase ID: 815707
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1c(c2ccc(cc2[nH]1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]cc2Br
• InChI: InChI=1S/C8H5BrN2O2/c9-7-4-10-8-3-5(11(12)13)1-2-6(7)8/h1-4,10H
• InChIKey: CUHNSXKCMBQLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-nitro-1H-indole
• IUPAC Traditional name: 3-bromo-6-nitro-1H-indole
• Synonyms: 3-bromo-6-nitro-1H-indole

Database IDs

• CAS Number: 126807-09-8

CALCULATED PROPERTIES

• Acid pKa: 12.049176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7807446
• LogD (pH = 7.4): 2.7807353
• Log P: 2.7807446
• Molar Refractivity: 51.0878 cm^3
• Polarizability: 20.238104 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%