3-chloro-7-nitro-1H-indole

• ChemBase ID: 800286
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1c(c2cccc(c2[nH]1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]cc2Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-6-4-10-8-5(6)2-1-3-7(8)11(12)13/h1-4,10H
• InChIKey: QDGYVAQMPDTWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7-nitro-1H-indole
• IUPAC Traditional name: 3-chloro-7-nitro-1H-indole
• Synonyms: 3-Chloro-7-nitro-1H-indole

Database IDs

• CAS Number: 165669-14-7

CALCULATED PROPERTIES

• Acid pKa: 13.054964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6160367
• LogD (pH = 7.4): 2.6160357
• Log P: 2.6160367
• Molar Refractivity: 48.2698 cm^3
• Polarizability: 19.30563 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%