3-bromo-5-nitro-1H-indole

• ChemBase ID: 267462
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [N+](=O)(c1cc2c(c[nH]c2cc1)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(Br)c[nH]c2cc1
• InChI: InChI=1S/C8H5BrN2O2/c9-7-4-10-8-2-1-5(11(12)13)3-6(7)8/h1-4,10H
• InChIKey: LBTWTOYAMQQAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitro-1H-indole
• IUPAC Traditional name: 3-bromo-5-nitro-1H-indole
• Synonyms: 3-bromo-5-nitro-1H-indole

Database IDs

• MDL Number: MFCD11110951
• PubChem SID: 164323372
• PubChem CID: 43152084

CALCULATED PROPERTIES

• Acid pKa: 14.069928
• 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: 20.234566 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.176

Product Information

• Purity: 95%