6-bromo-3-methyl-4-nitro-1H-indole

• ChemBase ID: 813318
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1c(c2c(cc(cc2[nH]1)Br)[N+](=O)[O-])C
• Canonical SMILES: Brc1cc2[nH]cc(c2c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H7BrN2O2/c1-5-4-11-7-2-6(10)3-8(9(5)7)12(13)14/h2-4,11H,1H3
• InChIKey: CUAKXJRQJGNPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-4-nitro-1H-indole
• IUPAC Traditional name: 6-bromo-3-methyl-4-nitro-1H-indole
• Synonyms: 6-BROMO-3-METHYL-4-NITROINDOLE

Database IDs

• CAS Number: 374633-30-4

CALCULATED PROPERTIES

• Acid pKa: 14.153355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.294166
• LogD (pH = 7.4): 3.2941658
• Log P: 3.294166
• Molar Refractivity: 56.129 cm^3
• Polarizability: 21.977486 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%