2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(1-hydroxyethyl)-5-methylfuran-3-carbonitrile

• ChemBase ID: 249886
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(c(c(o1)C)C(O)C)C#N)n1c(ccc1C)C
• Canonical SMILES: N#Cc1c(C(O)C)c(oc1n1c(C)ccc1C)C
• InChI: InChI=1S/C14H16N2O2/c1-8-5-6-9(2)16(8)14-12(7-15)13(10(3)17)11(4)18-14/h5-6,10,17H,1-4H3
• InChIKey: HGCIDHMLGPVGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(1-hydroxyethyl)-5-methylfuran-3-carbonitrile
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-4-(1-hydroxyethyl)-5-methylfuran-3-carbonitrile
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(1-hydroxyethyl)-5-methyl-3-furonitrile

Database IDs

• MDL Number: MFCD07325338
• PubChem SID: 164305796
• PubChem CID: 4962773

CALCULATED PROPERTIES

• Acid pKa: 14.149776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.125
• LogD (pH = 7.4): 1.1249999
• Log P: 1.125
• Molar Refractivity: 79.9825 cm^3
• Polarizability: 25.939941 Å^3
• Polar Surface Area: 62.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 101°C
• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%