1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 235491
• Molecular Formular: C8H5Cl3N2O
• Molecular Mass: 251.4971
• Monoisotopic Mass: 249.94674583
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H5Cl3N2O/c1-13-4-5(3-12)2-6(13)7(14)8(9,10)11/h2,4H,1H3
• InChIKey: AVCQHFRVCBHISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-methyl-5-(trichloroacetyl)pyrrole-3-carbonitrile
• Synonyms: 1-methyl-5-(2,2,2-trichloroacetyl)-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD22196401
• PubChem SID: 164291401
• PubChem CID: 20061854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3629394
• LogD (pH = 7.4): 2.3629394
• Log P: 2.3629394
• Molar Refractivity: 57.23 cm^3
• Polarizability: 21.112171 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%