1-(prop-2-yn-1-yl)-1H-pyrrole

• ChemBase ID: 266093
• Molecular Formular: C7H7N
• Molecular Mass: 105.13718
• Monoisotopic Mass: 105.05784923
• SMILES: n1(cccc1)CC#C
• Canonical SMILES: C#CCn1cccc1
• InChI: InChI=1S/C7H7N/c1-2-5-8-6-3-4-7-8/h1,3-4,6-7H,5H2
• InChIKey: YSCMCDMJXLRCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12090928
• PubChem SID: 164322003
• PubChem CID: 527526

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.504889
• LogD (pH = 7.4): 1.504889
• Log P: 1.504889
• Molar Refractivity: 33.2937 cm^3
• Polarizability: 12.47505 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%