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

• ChemBase ID: 233893
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1c(C)cccc1
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1ccccc1C)C)/C(=O)O
• InChI: InChI=1S/C17H16N2O2/c1-11-6-4-5-7-16(11)19-12(2)8-14(13(19)3)9-15(10-18)17(20)21/h4-9H,1-3H3,(H,20,21)/b15-9-
• InChIKey: VWXDPCYQVFSNTR-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262774
• PubChem SID: 164289803
• PubChem CID: 2106678

CALCULATED PROPERTIES

• Acid pKa: 2.636056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45605984
• LogD (pH = 7.4): -0.38753563
• Log P: 3.259
• Molar Refractivity: 93.2065 cm^3
• Polarizability: 31.146742 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.01

Product Information

• Purity: 95%