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

• ChemBase ID: 249162
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: c1(c(c(c(n1CCCOC)C)C)C#N)NC(=O)CCl
• Canonical SMILES: COCCCn1c(C)c(c(c1NC(=O)CCl)C#N)C
• InChI: InChI=1S/C13H18ClN3O2/c1-9-10(2)17(5-4-6-19-3)13(11(9)8-15)16-12(18)7-14/h4-7H2,1-3H3,(H,16,18)
• InChIKey: ANIVOWXGFRJWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655624
• PubChem SID: 164305072
• PubChem CID: 4962193

CALCULATED PROPERTIES

• Acid pKa: 13.250146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7232143
• LogD (pH = 7.4): 1.7232137
• Log P: 1.7232143
• Molar Refractivity: 76.4044 cm^3
• Polarizability: 28.140976 Å^3
• Polar Surface Area: 67.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%