2-chloro-1-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 239189
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1(c(n(c(c1)C)C(C)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)C(C)C)C
• InChI: InChI=1S/C11H16ClNO/c1-7(2)13-8(3)5-10(9(13)4)11(14)6-12/h5,7H,6H2,1-4H3
• InChIKey: NAGJNVGLKPVFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-isopropyl-2,5-dimethylpyrrol-3-yl)ethanone
• Synonyms: 2-chloro-1-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

Database IDs

• MDL Number: MFCD06355959
• PubChem SID: 164295099
• PubChem CID: 2492735

CALCULATED PROPERTIES

• Acid pKa: 15.356551
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.544303
• LogD (pH = 7.4): 2.544303
• Log P: 2.544303
• Molar Refractivity: 60.3363 cm^3
• Polarizability: 22.571085 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%