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

• ChemBase ID: 231041
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(c(cc1)C)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H17NO/c1-10-5-6-15(7-11(10)2)16-12(3)8-14(9-17)13(16)4/h5-9H,1-4H3
• InChIKey: MYMVAFRDSAPHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3,4-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02212832
• PubChem SID: 164286951
• PubChem CID: 877741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2007
• LogD (pH = 7.4): 3.2007
• Log P: 3.2007
• Molar Refractivity: 82.7762 cm^3
• Polarizability: 27.298445 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.645

Product Information

• Purity: 95%