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

• ChemBase ID: 18118
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(c(cc(c1C)C=O)C)c1nccc(c1)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1nccc(c1)C)C
• InChI: InChI=1S/C13H14N2O/c1-9-4-5-14-13(6-9)15-10(2)7-12(8-16)11(15)3/h4-8H,1-3H3
• InChIKey: PIGJZPZYWKFDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-(4-methyl-pyridin-2-yl)-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 445428-51-3
• MDL Number: MFCD02629699
• PubChem SID: 160981425
• PubChem CID: 885302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8695824
• LogD (pH = 7.4): 2.9356797
• Log P: 2.936596
• Molar Refractivity: 75.8916 cm^3
• Polarizability: 23.927385 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false