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

• ChemBase ID: 233892
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(c(n(c(c1)C)CCOC)C)/C=C(/C(=O)O)\C#N
• Canonical SMILES: COCCn1c(C)cc(c1C)/C=C(/C(=O)O)\C#N
• InChI: InChI=1S/C13H16N2O3/c1-9-6-11(7-12(8-14)13(16)17)10(2)15(9)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,16,17)/b12-7+
• InChIKey: RUHQBZZARREQTJ-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655023
• PubChem SID: 164289802
• PubChem CID: 2106668

CALCULATED PROPERTIES

• Acid pKa: 2.7276669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0994017
• LogD (pH = 7.4): -1.8956431
• Log P: 1.6036522
• Molar Refractivity: 69.1119 cm^3
• Polarizability: 25.282007 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%