3-nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 44005
• Molecular Formular: C8H4F3N3O2
• Molecular Mass: 231.1314696
• Monoisotopic Mass: 231.02556104
• SMILES: c1c(cnc2c1c(c[nH]2)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c[nH]c2c1cc(cn2)C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)4-1-5-6(14(15)16)3-13-7(5)12-2-4/h1-3H,(H,12,13)
• InChIKey: DVZJILBDNDRDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD11100250
• PubChem SID: 162048768
• PubChem CID: 30772131

CALCULATED PROPERTIES

• Acid pKa: 10.941072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0394974
• LogD (pH = 7.4): 2.0395033
• Log P: 2.0396302
• Molar Refractivity: 48.2386 cm^3
• Polarizability: 17.275457 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 223 °C; 222-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%