2-chloro-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 250774
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1(C(=O)N2CCCC2)cc(c[nH]1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc([nH]c1)C(=O)N1CCCC1
• InChI: InChI=1S/C11H13ClN2O2/c12-6-10(15)8-5-9(13-7-8)11(16)14-3-1-2-4-14/h5,7,13H,1-4,6H2
• InChIKey: VIYHJEYDCBDIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[5-(pyrrolidin-1-ylcarbonyl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD07687077
• PubChem SID: 164306684
• PubChem CID: 7131476

CALCULATED PROPERTIES

• Polarizability: 23.149334 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.404085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.771907
• LogD (pH = 7.4): 0.77149826
• Log P: 0.7719123
• Molar Refractivity: 62.2631 cm^3

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.032

Product Information

• Purity: 95%