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

• ChemBase ID: 234222
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c1(c(n(c(c1)C)C1CC1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)C1CC1)C
• InChI: InChI=1S/C11H14ClNO/c1-7-5-10(11(14)6-12)8(2)13(7)9-3-4-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: VDOWBQXUDGEQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05266688
• PubChem SID: 164290132
• PubChem CID: 2095680

CALCULATED PROPERTIES

• Acid pKa: 15.356161
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2364845
• LogD (pH = 7.4): 2.2364845
• Log P: 2.2364845
• Molar Refractivity: 58.3801 cm^3
• Polarizability: 21.85048 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%