(2E)-3-[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyanoprop-2-enoic acid

• ChemBase ID: 234154
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)c1cc(Cl)ccc1
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)c1cccc(c1)Cl)C)/C(=O)O
• InChI: InChI=1S/C16H13ClN2O2/c1-10-6-12(7-13(9-18)16(20)21)11(2)19(10)15-5-3-4-14(17)8-15/h3-8H,1-2H3,(H,20,21)/b13-7+
• InChIKey: NYEDDKVMWGSYEN-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
• Synonyms: (2E)-3-[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD06336119
• PubChem SID: 164290064
• PubChem CID: 2118154

CALCULATED PROPERTIES

• Acid pKa: 2.862492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70890635
• LogD (pH = 7.4): -0.3146325
• Log P: 3.3098
• Molar Refractivity: 92.9701 cm^3
• Polarizability: 31.251875 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%