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

• ChemBase ID: 232815
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)C1CCCCC1
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)C1CCCCC1)C)/C(=O)O
• InChI: InChI=1S/C16H20N2O2/c1-11-8-13(9-14(10-17)16(19)20)12(2)18(11)15-6-4-3-5-7-15/h8-9,15H,3-7H2,1-2H3,(H,19,20)/b14-9+
• InChIKey: HWBTWVUHTVFVLY-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654949
• PubChem SID: 164288725
• PubChem CID: 2416322

CALCULATED PROPERTIES

• Acid pKa: 3.006529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99327624
• LogD (pH = 7.4): -0.023913607
• Log P: 3.4498982
• Molar Refractivity: 79.0826 cm^3
• Polarizability: 29.353544 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%