(2E)-3-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyanoprop-2-enoic acid

• ChemBase ID: 233197
• Molecular Formular: C16H13BrN2O2
• Molecular Mass: 345.19062
• Monoisotopic Mass: 344.01603967
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)c1ccc(cc1)Br
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)c1ccc(cc1)Br)C)/C(=O)O
• InChI: InChI=1S/C16H13BrN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-5-3-14(17)4-6-15/h3-8H,1-2H3,(H,20,21)/b13-8+
• InChIKey: QDQMGHVOSSWKGS-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
• Synonyms: (2E)-3-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD06655008
• PubChem SID: 164289107
• PubChem CID: 5839493

CALCULATED PROPERTIES

• Acid pKa: 2.922397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0377963
• LogD (pH = 7.4): -0.033057973
• Log P: 3.5836
• Molar Refractivity: 95.7881 cm^3
• Polarizability: 32.133533 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.431

Product Information

• Purity: 95%