5-ethynyl-3,4-dimethyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 799196
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: [nH]1c(c(c(c1C#C)C)C)C=O
• Canonical SMILES: O=Cc1[nH]c(c(c1C)C)C#C
• InChI: InChI=1S/C9H9NO/c1-4-8-6(2)7(3)9(5-11)10-8/h1,5,10H,2-3H3
• InChIKey: NXHUAPUCITTYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-ethynyl-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 5-ethynyl-3,4-dimethyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 250253-82-8

CALCULATED PROPERTIES

• Acid pKa: 14.442646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7833126
• LogD (pH = 7.4): 1.7833126
• Log P: 1.7833126
• Molar Refractivity: 42.4105 cm^3
• Polarizability: 16.036762 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%