5-fluoro-3-(2-nitroethenyl)-1H-indole

• ChemBase ID: 100764
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: [nH]1c2c(cc(cc2)F)c(c1)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C10H7FN2O2/c11-8-1-2-10-9(5-8)7(6-12-10)3-4-13(14)15/h1-6,12H
• InChIKey: RFGJWSVNMVSDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(2-nitroethenyl)-1H-indole
• IUPAC Traditional name: 5-fluoro-3-(2-nitroethenyl)-1H-indole
• Synonyms: 5-Fluoro-3-(2-nitrovinyl)indole

Database IDs

• MDL Number: MFCD00047179
• PubChem SID: 162086643
• PubChem CID: 5708483

CALCULATED PROPERTIES

• Acid pKa: 15.798131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3688118
• LogD (pH = 7.4): 2.3688118
• Log P: 2.3688118
• Molar Refractivity: 53.3512 cm^3
• Polarizability: 20.610262 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant