N-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamide

• ChemBase ID: 231642
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C15H16N2O2/c1-10-8-13(9-18)11(2)17(10)15-6-4-14(5-7-15)16-12(3)19/h4-9H,1-3H3,(H,16,19)
• InChIKey: JVRKQCGWJOLYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenyl]acetamide
• Synonyms: N-[4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD02604530
• PubChem SID: 164287552
• PubChem CID: 818783

CALCULATED PROPERTIES

• Acid pKa: 15.932278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5918
• LogD (pH = 7.4): 1.5918
• Log P: 1.5918
• Molar Refractivity: 87.5568 cm^3
• Polarizability: 28.610844 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%