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

• ChemBase ID: 232139
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c(c(cc1C)C(=O)CC#N)C)c1cc(c(cc1)C)C
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C17H18N2O/c1-11-5-6-15(9-12(11)2)19-13(3)10-16(14(19)4)17(20)7-8-18/h5-6,9-10H,7H2,1-4H3
• InChIKey: LXAABDDBWNKMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03989570
• PubChem SID: 164288049
• PubChem CID: 2437447

CALCULATED PROPERTIES

• Acid pKa: 8.702657
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5303283
• LogD (pH = 7.4): 2.5095396
• Log P: 2.5306
• Molar Refractivity: 91.9184 cm^3
• Polarizability: 30.79912 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.803

Product Information

• Purity: 95%