1-(4-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 815883
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C(=O)(C)c1c[nH]cc1C
• Canonical SMILES: CC(=O)c1c[nH]cc1C
• InChI: InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
• InChIKey: CBTWAEGIWMBHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1H-pyrrol-3-yl)ethanone
• Synonyms: 1-(4-METHYL-1H-PYRROL-3-YL)ETHANONE

Database IDs

• CAS Number: 18818-30-9

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.1241988
• LogD (pH = 7.4): 1.1241988
• Log P: 1.1241988
• Molar Refractivity: 36.2608 cm^3
• Polarizability: 13.536975 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.600089
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 98%