1-(3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 86286
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: [nH]1c(c(cc1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C8H11NO/c1-5-4-6(2)9-8(5)7(3)10/h4,9H,1-3H3
• InChIKey: KSZNMNSPWOIFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• Synonyms: 1-(3,5-Dimethyl-1H-pyrrol-2-yl)ethan-1-one; 2-Acetyl-3,5-dimethyl-1H-pyrrole; 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

Database IDs

• CAS Number: 1500-93-2
• MDL Number: MFCD00982312
• PubChem SID: 162073402
• PubChem CID: 2798358

CALCULATED PROPERTIES

• Polarizability: 15.299934 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.329076
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2437613
• LogD (pH = 7.4): 1.2437613
• Log P: 1.2437613
• Molar Refractivity: 41.288 cm^3

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%