7-bromo-5-nitro-1H-indole

• ChemBase ID: 12430
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [nH]1ccc2cc(cc(c12)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5BrN2O2/c9-7-4-6(11(12)13)3-5-1-2-10-8(5)7/h1-4,10H
• InChIKey: XXJOZTUJVYCOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-nitro-1H-indole
• IUPAC Traditional name: 7-bromo-5-nitro-1H-indole
• Synonyms: 7-Bromo-5-nitroindole

Database IDs

• CAS Number: 87240-07-1
• MDL Number: MFCD04038858
• PubChem SID: 160975737
• PubChem CID: 3860326

CALCULATED PROPERTIES

• Acid pKa: 14.553821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7807446
• LogD (pH = 7.4): 2.7807446
• Log P: 2.7807446
• Molar Refractivity: 52.092 cm^3
• Polarizability: 20.234621 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%