(2E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 233671
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1(c(c(/C=C(/C(=O)O)\C#N)cc1C)C)CCC(C)C
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)CCC(C)C)C)/C(=O)O
• InChI: InChI=1S/C15H20N2O2/c1-10(2)5-6-17-11(3)7-13(12(17)4)8-14(9-16)15(18)19/h7-8,10H,5-6H2,1-4H3,(H,18,19)/b14-8+
• InChIKey: JAHBSGYGDLNZDD-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06655019
• PubChem SID: 164289581
• PubChem CID: 2405054

CALCULATED PROPERTIES

• Acid pKa: 2.8179874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.636329
• LogD (pH = 7.4): -0.2310631
• Log P: 3.261546
• Molar Refractivity: 76.4906 cm^3
• Polarizability: 28.239315 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.618

Product Information

• Purity: 95%