1-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 96203
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: n1(c2c(ccc(c2)[N+](=O)[O-])F)c(ccc1C)C
• Canonical SMILES: Fc1ccc(cc1n1c(C)ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H11FN2O2/c1-8-3-4-9(2)14(8)12-7-10(15(16)17)5-6-11(12)13/h3-7H,1-2H3
• InChIKey: FVOXWOJMSLDMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(2-fluoro-5-nitrophenyl)-2,5-dimethylpyrrole
• Synonyms: 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-4-fluoronitrobenzene; 2,5-Dimethyl-1-(2-fluoro-5-nitrophenyl)-1H-pyrrole

Database IDs

• CAS Number: 465514-85-6
• MDL Number: MFCD02180649
• PubChem SID: 162082852
• PubChem CID: 2781129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6839
• LogD (pH = 7.4): 2.6839
• Log P: 2.6839
• Molar Refractivity: 73.6509 cm^3
• Polarizability: 23.381367 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• Storage Warning: Irritant