1-(2-iodoethyl)-1H-pyrrole

• ChemBase ID: 116452
• Molecular Formular: C6H8IN
• Molecular Mass: 221.03889
• Monoisotopic Mass: 220.97014726
• SMILES: n1(cccc1)CCI
• Canonical SMILES: ICCn1cccc1
• InChI: InChI=1S/C6H8IN/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2
• InChIKey: XHHPPESHFGNBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-iodoethyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-iodoethyl)pyrrole
• Synonyms: 1-(2-Iodoethyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD16653008
• PubChem SID: 162101557
• PubChem CID: 11770011

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4011614
• LogD (pH = 7.4): 2.4011614
• Log P: 2.4011614
• Molar Refractivity: 43.443 cm^3
• Polarizability: 16.666357 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.383

Product Information

• Purity: 95+%