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

• ChemBase ID: 233251
• Molecular Formular: C16H12Cl2N2O2
• Molecular Mass: 335.18468
• Monoisotopic Mass: 334.02758299
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1cc(Cl)ccc1Cl)C)/C(=O)O
• InChI: InChI=1S/C16H12Cl2N2O2/c1-9-5-11(6-12(8-19)16(21)22)10(2)20(9)15-7-13(17)3-4-14(15)18/h3-7H,1-2H3,(H,21,22)/b12-6-
• InChIKey: VTQYNBLCPPXOCY-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262748
• PubChem SID: 164289161
• PubChem CID: 2106623

CALCULATED PROPERTIES

• Acid pKa: 2.2205503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6932211
• LogD (pH = 7.4): 0.16036357
• Log P: 3.8278
• Molar Refractivity: 97.7749 cm^3
• Polarizability: 33.159103 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.013

Product Information

• Purity: 95%