1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

• ChemBase ID: 113009
• Molecular Formular: C8H5Cl3N2O4
• Molecular Mass: 299.4953
• Monoisotopic Mass: 297.93148969
• SMILES: c1(c(cc([nH]1)C(=O)C(Cl)(Cl)Cl)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(c([nH]1)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C8H5Cl3N2O4/c1-3(14)4-2-5(6(15)8(9,10)11)12-7(4)13(16)17/h2,12H,1H3
• InChIKey: YIGNPSISZDSTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
• Synonyms: 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

Database IDs

• MDL Number: MFCD21605753
• PubChem SID: 162097680
• PubChem CID: 66545188

CALCULATED PROPERTIES

• Acid pKa: 3.7401621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0084795
• LogD (pH = 7.4): 0.959026
• Log P: 1.8700898
• Molar Refractivity: 63.5925 cm^3
• Polarizability: 23.402237 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 127 °C

Product Information

• Purity: >97%