1-(1H-pyrrol-2-yl)propan-2-one

• ChemBase ID: 177232
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1cc([nH]c1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccc[nH]1
• InChI: InChI=1S/C7H9NO/c1-6(9)5-7-3-2-4-8-7/h2-4,8H,5H2,1H3
• InChIKey: VKUSUJJRRNEAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrol-2-yl)propan-2-one
• IUPAC Traditional name: 1-(1H-pyrrol-2-yl)propan-2-one
• Synonyms: 1-(1H-Pyrrol-2-yl)-2-propanone

Database IDs

• CAS Number: 125281-94-9
• PubChem SID: 164233142
• PubChem CID: 22507249

CALCULATED PROPERTIES

• Acid pKa: 15.579883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.94050485
• LogD (pH = 7.4): 0.94050485
• Log P: 0.94050485
• Molar Refractivity: 35.553 cm^3
• Polarizability: 13.6278515 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true