(2E)-3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoprop-2-enoic acid

• ChemBase ID: 233812
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(c(n(c(c1)C)CCCC)C)/C=C(/C(=O)O)\C#N
• Canonical SMILES: CCCCn1c(C)cc(c1C)/C=C(/C(=O)O)\C#N
• InChI: InChI=1S/C14H18N2O2/c1-4-5-6-16-10(2)7-12(11(16)3)8-13(9-15)14(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/b13-8+
• InChIKey: YMSKSICYXFGCLY-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoic acid
• Synonyms: (2E)-3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD05263128
• PubChem SID: 164289722
• PubChem CID: 2113261

CALCULATED PROPERTIES

• Acid pKa: 2.9295435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.448187
• LogD (pH = 7.4): -0.5078544
• Log P: 2.9745266
• Molar Refractivity: 71.942 cm^3
• Polarizability: 26.400627 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.219

Product Information

• Purity: 95%