2,2,2-trichloro-1-[1-(4-methyl-2-nitrophenyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 86306
• Molecular Formular: C13H9Cl3N2O3
• Molecular Mass: 347.58116
• Monoisotopic Mass: 345.9678752
• SMILES: n1(c2ccc(cc2[N+](=O)[O-])C)c(ccc1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])n1cccc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H9Cl3N2O3/c1-8-4-5-9(11(7-8)18(20)21)17-6-2-3-10(17)12(19)13(14,15)16/h2-7H,1H3
• InChIKey: HCQBJHWPTCTTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[1-(4-methyl-2-nitrophenyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
• Synonyms: 2,2,2-trichloro-1-[1-(4-methyl-2-nitrophenyl)-1H-pyrrol-2-yl]ethan-1-one

Database IDs

• MDL Number: MFCD01934691
• PubChem SID: 162073422
• PubChem CID: 2798425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7258
• LogD (pH = 7.4): 3.7258
• Log P: 3.7258
• Molar Refractivity: 93.9712 cm^3
• Polarizability: 31.347845 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true