2,5-dimethyl-1-(prop-2-yn-1-yl)-1H-pyrrole

• ChemBase ID: 268943
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: n1(c(ccc1C)C)CC#C
• Canonical SMILES: C#CCn1c(C)ccc1C
• InChI: InChI=1S/C9H11N/c1-4-7-10-8(2)5-6-9(10)3/h1,5-6H,7H2,2-3H3
• InChIKey: AJIBIWLTIDNRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(prop-2-yn-1-yl)-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-(prop-2-yn-1-yl)pyrrole
• Synonyms: 2,5-dimethyl-1-(prop-2-yn-1-yl)-1H-pyrrole

Database IDs

• MDL Number: MFCD12090927
• PubChem SID: 164324853
• PubChem CID: 12894288

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9040117
• LogD (pH = 7.4): 1.9040117
• Log P: 1.9040117
• Molar Refractivity: 43.5931 cm^3
• Polarizability: 16.005442 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%