1-(5-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole

• ChemBase ID: 95291
• Molecular Formular: C10H6ClFN2O2
• Molecular Mass: 240.6182432
• Monoisotopic Mass: 240.01018334
• SMILES: [N+](=O)(c1c(cc(c(c1)F)Cl)n1cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1n1cccc1)Cl
• InChI: InChI=1S/C10H6ClFN2O2/c11-7-5-9(13-3-1-2-4-13)10(14(15)16)6-8(7)12/h1-6H
• InChIKey: ZPIDZWRNBZXXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(5-chloro-4-fluoro-2-nitrophenyl)pyrrole
• Synonyms: 1-(5-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD00096668
• PubChem SID: 162081941
• PubChem CID: 2779515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1729
• LogD (pH = 7.4): 3.1729
• Log P: 3.1729
• Molar Refractivity: 68.1563 cm^3
• Polarizability: 21.842384 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true