2,2,2-trichloro-1-[1-(2-nitrophenyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 86168
• Molecular Formular: C12H7Cl3N2O3
• Molecular Mass: 333.55458
• Monoisotopic Mass: 331.95222513
• SMILES: n1(c2c(cccc2)[N+](=O)[O-])c(ccc1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cccn1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl3N2O3/c13-12(14,15)11(18)10-6-3-7-16(10)8-4-1-2-5-9(8)17(19)20/h1-7H
• InChIKey: QWRCNOIAGWSYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[1-(2-nitrophenyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone
• Synonyms: 2,2,2-trichloro-1-[1-(2-nitrophenyl)-1H-pyrrol-2-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00275584
• PubChem SID: 162073284
• PubChem CID: 2797805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2586
• LogD (pH = 7.4): 3.2586
• Log P: 3.2586
• Molar Refractivity: 88.93 cm^3
• Polarizability: 29.602278 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true