4-ethynyl-3-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 799194
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: [nH]1c(c(c(c1)C#C)C)C=O
• Canonical SMILES: O=Cc1[nH]cc(c1C)C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-4-9-8(5-10)6(7)2/h1,4-5,9H,2H3
• InChIKey: SETQGJWGEJYQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-3-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-ethynyl-3-methyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-ethynyl-3-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 56015-73-7

CALCULATED PROPERTIES

• Acid pKa: 15.097255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3498901
• LogD (pH = 7.4): 1.3498901
• Log P: 1.3498901
• Molar Refractivity: 37.4918 cm^3
• Polarizability: 14.272443 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%