1-(2-methylbut-3-yn-2-yl)-1H-pyrrole

• ChemBase ID: 80980
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: n1(C(C)(C)C#C)cccc1
• Canonical SMILES: C#CC(n1cccc1)(C)C
• InChI: InChI=1S/C9H11N/c1-4-9(2,3)10-7-5-6-8-10/h1,5-8H,2-3H3
• InChIKey: JXGWDXZURPWJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylbut-3-yn-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-methylbut-3-yn-2-yl)pyrrole
• Synonyms: 3-Methyl-3-(1H-pyrrol-1-yl)but-1-yne; 1-(2-Methylbut-3-yn-2-yl)-1H-pyrrole

Database IDs

• MDL Number: MFCD00119614
• PubChem SID: 162068099
• PubChem CID: 2776826

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2020407
• LogD (pH = 7.4): 2.2020407
• Log P: 2.2020407
• Molar Refractivity: 42.3507 cm^3
• Polarizability: 16.167784 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant