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

• ChemBase ID: 232578
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(c(n(c(c1)C)CCC(C)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCC(C)C)C
• InChI: InChI=1S/C13H20ClNO/c1-9(2)5-6-15-10(3)7-12(11(15)4)13(16)8-14/h7,9H,5-6,8H2,1-4H3
• InChIKey: FOXZLSRZTFTEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614037
• PubChem SID: 164288488
• PubChem CID: 2466474

CALCULATED PROPERTIES

• Acid pKa: 15.359037
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.381838
• LogD (pH = 7.4): 3.381838
• Log P: 3.381838
• Molar Refractivity: 69.5911 cm^3
• Polarizability: 26.24766 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.933

Product Information

• Purity: 95%