2-[5-(trichloroacetyl)-1H-pyrrol-2-yl]acetonitrile

• ChemBase ID: 244436
• Molecular Formular: C8H5Cl3N2O
• Molecular Mass: 251.4971
• Monoisotopic Mass: 249.94674583
• SMILES: C(=O)(c1[nH]c(cc1)CC#N)C(Cl)(Cl)Cl
• Canonical SMILES: N#CCc1ccc([nH]1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H5Cl3N2O/c9-8(10,11)7(14)6-2-1-5(13-6)3-4-12/h1-2,13H,3H2
• InChIKey: CKHTXOUHEUNCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trichloroacetyl)-1H-pyrrol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(trichloroacetyl)-1H-pyrrol-2-yl]acetonitrile
• Synonyms: 2-[5-(trichloroacetyl)-1H-pyrrol-2-yl]acetonitrile

Database IDs

• PubChem SID: 164300346
• PubChem CID: 71757503

CALCULATED PROPERTIES

• Acid pKa: 11.673684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.898865
• LogD (pH = 7.4): 1.898845
• Log P: 1.8988652
• Molar Refractivity: 56.7761 cm^3
• Polarizability: 21.047432 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%