2,4,5-trimethyl-1-(pyridin-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124192
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ncccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccccn1
• InChI: InChI=1S/C13H14N2O/c1-9-10(2)15(11(3)12(9)8-16)13-6-4-5-7-14-13/h4-8H,1-3H3
• InChIKey: AXTYMGFUXBQVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1-(pyridin-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethyl-1-(pyridin-2-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,4,5-trimethyl-1-(pyridin-2-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218545
• PubChem CID: 30030265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1060681
• LogD (pH = 7.4): 2.1200192
• Log P: 2.1202
• Molar Refractivity: 75.8916 cm^3
• Polarizability: 23.928099 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true