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

• ChemBase ID: 232399
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(c(c(/C=C(/C(=O)O)\C#N)cc1C)C)CC(C)C
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)CC(C)C)C)/C(=O)O
• InChI: InChI=1S/C14H18N2O2/c1-9(2)8-16-10(3)5-12(11(16)4)6-13(7-15)14(17)18/h5-6,9H,8H2,1-4H3,(H,17,18)/b13-6+
• InChIKey: SWGSYVJVZSGZPQ-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621466
• PubChem SID: 164288309
• PubChem CID: 2393485

CALCULATED PROPERTIES

• Acid pKa: 3.1247156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.547251
• LogD (pH = 7.4): -0.56284374
• Log P: 2.8949308
• Molar Refractivity: 71.8126 cm^3
• Polarizability: 26.40061 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%