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

• ChemBase ID: 233953
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(c(n(c(c1)C)C(COC)C)C)/C=C(\C(=O)O)/C#N
• Canonical SMILES: COCC(n1c(C)cc(c1C)/C=C(\C(=O)O)/C#N)C
• InChI: InChI=1S/C14H18N2O3/c1-9-5-12(6-13(7-15)14(17)18)11(3)16(9)10(2)8-19-4/h5-6,10H,8H2,1-4H3,(H,17,18)/b13-6-
• InChIKey: ADCFQGFVVSLIGN-MLPAPPSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262745
• PubChem SID: 164289863
• PubChem CID: 16226687

CALCULATED PROPERTIES

• Acid pKa: 2.3081312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0076803
• LogD (pH = 7.4): -1.4975084
• Log P: 2.0202272
• Molar Refractivity: 73.5307 cm^3
• Polarizability: 27.114975 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%