2-chloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

• ChemBase ID: 247051
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: c1(n(c(c(c1C#N)C)C)Cc1occc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n(Cc2ccco2)c(c(c1C#N)C)C
• InChI: InChI=1S/C14H14ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h3-5H,6,8H2,1-2H3,(H,17,19)
• InChIKey: YFLFNIONEHANRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide
• Synonyms: 2-chloro-N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06655382
• PubChem SID: 164302961
• PubChem CID: 4962000

CALCULATED PROPERTIES

• Acid pKa: 13.211174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4949498
• LogD (pH = 7.4): 2.494949
• Log P: 2.4949498
• Molar Refractivity: 77.499 cm^3
• Polarizability: 28.390654 Å^3
• Polar Surface Area: 70.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%