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

• ChemBase ID: 814526
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1c(c2ccc(cc2n1C)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)n(C)cc2Br
• InChI: InChI=1S/C9H7BrN2O2/c1-11-5-8(10)7-3-2-6(12(13)14)4-9(7)11/h2-5H,1H3
• InChIKey: QFBXCHNFAVYUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945556-86-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0044208
• LogD (pH = 7.4): 3.0044208
• Log P: 3.0044208
• Molar Refractivity: 55.9845 cm^3
• Polarizability: 21.977766 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%