2,4,5-trimethyl-1-(6-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124193
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1nc(ccc1)C
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1cccc(n1)C
• InChI: InChI=1S/C14H16N2O/c1-9-6-5-7-14(15-9)16-11(3)10(2)13(8-17)12(16)4/h5-8H,1-4H3
• InChIKey: YBJFQRAXVZAZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1-(6-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethyl-1-(6-methylpyridin-2-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,4,5-trimethyl-1-(6-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218546
• PubChem CID: 30030273

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.213763
• LogD (pH = 7.4): 2.2897394
• Log P: 2.2908
• Molar Refractivity: 80.4831 cm^3
• Polarizability: 25.693598 Å^3
• Polar Surface Area: 34.89 Å^2