N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase ID: 815948
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: CC(=O)NCCn1cccc1
• Canonical SMILES: CC(=O)NCCn1cccc1
• InChI: InChI=1S/C8H12N2O/c1-8(11)9-4-7-10-5-2-3-6-10/h2-3,5-6H,4,7H2,1H3,(H,9,11)
• InChIKey: AINNREVYHRIRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(pyrrol-1-yl)ethyl]acetamide
• Synonyms: N-[2-(1H-PYRROL-1-YL)ETHYL]ACETAMIDE

Database IDs

• CAS Number: 73627-16-4

CALCULATED PROPERTIES

• Acid pKa: 16.212988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29866874
• LogD (pH = 7.4): 0.2986688
• Log P: 0.2986688
• Molar Refractivity: 43.1071 cm^3
• Polarizability: 16.608677 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%