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

• ChemBase ID: 232621
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1(c(n(c(c1)C)CCC)C)C(=O)CCl
• Canonical SMILES: CCCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C11H16ClNO/c1-4-5-13-8(2)6-10(9(13)3)11(14)7-12/h6H,4-5,7H2,1-3H3
• InChIKey: KJLXGGVVFXBMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618251
• PubChem SID: 164288531
• PubChem CID: 3837307

CALCULATED PROPERTIES

• Acid pKa: 15.359051
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6502504
• LogD (pH = 7.4): 2.6502502
• Log P: 2.6502504
• Molar Refractivity: 60.4415 cm^3
• Polarizability: 22.571295 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.005

Product Information

• Purity: 95%