1-(2-methoxyethyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122793
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(c(ccc1)C=O)CCOC
• Canonical SMILES: COCCn1cccc1C=O
• InChI: InChI=1S/C8H11NO2/c1-11-6-5-9-4-2-3-8(9)7-10/h2-4,7H,5-6H2,1H3
• InChIKey: MYCMSSGQDMWPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2-methoxyethyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(2-methoxyethyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 573720-38-4
• MDL Number: MFCD09674980
• PubChem SID: 162217146
• PubChem CID: 17621005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86233395
• LogD (pH = 7.4): 0.86233395
• Log P: 0.86233395
• Molar Refractivity: 43.2185 cm^3
• Polarizability: 16.078783 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds