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

• ChemBase ID: 806475
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C(=O)NCCc1n(ccc1)C
• Canonical SMILES: O=CNCCc1cccn1C
• InChI: InChI=1S/C8H12N2O/c1-10-6-2-3-8(10)4-5-9-7-11/h2-3,6-7H,4-5H2,1H3,(H,9,11)
• InChIKey: UXWOTGHTWSOTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]formamide
• IUPAC Traditional name: N-[2-(1-methylpyrrol-2-yl)ethyl]formamide
• Synonyms: N-(2-(1-METHYL-1H-PYRROL-2-YL)ETHYL)FORMAMIDE

Database IDs

• CAS Number: 569351-24-2

CALCULATED PROPERTIES

• Acid pKa: 16.468025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15268308
• LogD (pH = 7.4): 0.15268318
• Log P: 0.15268318
• Molar Refractivity: 43.8831 cm^3
• Polarizability: 16.527689 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%