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

• ChemBase ID: 231243
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c1(c(n(c(c1)C)CC=C)C)C(=O)CCl
• Canonical SMILES: C=CCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C11H14ClNO/c1-4-5-13-8(2)6-10(9(13)3)11(14)7-12/h4,6H,1,5,7H2,2-3H3
• InChIKey: OPQPMUYFVRBHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964706
• PubChem SID: 164287153
• PubChem CID: 2384619

CALCULATED PROPERTIES

• Acid pKa: 15.355611
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5021698
• LogD (pH = 7.4): 2.5021698
• Log P: 2.5021698
• Molar Refractivity: 60.3316 cm^3
• Polarizability: 22.405134 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.721

Product Information

• Purity: 95%