2,5-dimethyl-1-(pyridin-2-ylmethyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 31485
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(c(c(cc1C)C=O)C)Cc1ncccc1
• Canonical SMILES: O=Cc1cc(n(c1C)Cc1ccccn1)C
• InChI: InChI=1S/C13H14N2O/c1-10-7-12(9-16)11(2)15(10)8-13-5-3-4-6-14-13/h3-7,9H,8H2,1-2H3
• InChIKey: HKXZVKKNFBABIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07791605
• PubChem SID: 160994792
• PubChem CID: 6500518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8646094
• LogD (pH = 7.4): 1.9750792
• Log P: 1.9767035
• Molar Refractivity: 64.5304 cm^3
• Polarizability: 23.917803 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false