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

• ChemBase ID: 232250
• Molecular Formular: C16H15ClN2O
• Molecular Mass: 286.7561
• Monoisotopic Mass: 286.08729079
• SMILES: n1(c(c(cc1C)C(=O)CC#N)C)Cc1c(Cl)cccc1
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H15ClN2O/c1-11-9-14(16(20)7-8-18)12(2)19(11)10-13-5-3-4-6-15(13)17/h3-6,9H,7,10H2,1-2H3
• InChIKey: OASXNLRYSLJZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04608613
• PubChem SID: 164288160
• PubChem CID: 2447381

CALCULATED PROPERTIES

• Acid pKa: 8.738002
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5120206
• LogD (pH = 7.4): 3.4927921
• Log P: 3.5122712
• Molar Refractivity: 81.1565 cm^3
• Polarizability: 30.208626 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.453

Product Information

• Purity: 95%