3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 232135
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)Cl)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H13ClN2O/c1-10-9-14(15(19)7-8-17)11(2)18(10)13-5-3-12(16)4-6-13/h3-6,9H,7H2,1-2H3
• InChIKey: LIYAMILFMNETHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-[1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03986067
• PubChem SID: 164288045
• PubChem CID: 2478622

CALCULATED PROPERTIES

• Acid pKa: 8.702662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1139283
• LogD (pH = 7.4): 2.09314
• Log P: 2.1142
• Molar Refractivity: 86.6408 cm^3
• Polarizability: 29.1064 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%