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

• ChemBase ID: 22568
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: [nH]1c(cc2c(cccc12)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cc([nH]2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-16(18)14-8-4-7-12-11(14)9-13(15-12)10-5-2-1-3-6-10/h1-9,15H
• InChIKey: PQDVHCLDYBFYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-phenyl-1H-indole
• IUPAC Traditional name: 4-nitro-2-phenyl-1H-indole
• Synonyms: 4-Nitro-2-phenylindole

Database IDs

• CAS Number: 7746-36-3
• MDL Number: MFCD09743740
• PubChem SID: 160985875
• PubChem CID: 14960157

CALCULATED PROPERTIES

• Acid pKa: 12.778404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5792184
• LogD (pH = 7.4): 3.579217
• Log P: 3.5792184
• Molar Refractivity: 69.4829 cm^3
• Polarizability: 28.403732 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