7-chloro-4-nitro-2-phenyl-1H-indole

• ChemBase ID: 22504
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: [nH]1c(cc2c(ccc(c12)Cl)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: Clc1ccc(c2c1[nH]c(c2)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9ClN2O2/c15-11-6-7-13(17(18)19)10-8-12(16-14(10)11)9-4-2-1-3-5-9/h1-8,16H
• InChIKey: BMXATLYQHHUUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-nitro-2-phenyl-1H-indole
• IUPAC Traditional name: 7-chloro-4-nitro-2-phenyl-1H-indole
• Synonyms: 7-Chloro-4-nitro-2-phenylindole; 7-Chloro-2-phenyl-4-nitroindole

Database IDs

• MDL Number: MFCD09743722
• PubChem SID: 160985811
• PubChem CID: 26597972

CALCULATED PROPERTIES

• Acid pKa: 11.686118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.183263
• LogD (pH = 7.4): 4.1832433
• Log P: 4.1832633
• Molar Refractivity: 74.2877 cm^3
• Polarizability: 30.233309 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false