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

• ChemBase ID: 230988
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(ccc1)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)C)C
• InChI: InChI=1S/C14H15NO/c1-10-5-4-6-14(7-10)15-11(2)8-13(9-16)12(15)3/h4-9H,1-3H3
• InChIKey: FKEZLVYJTIRCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-m-tolyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 423749-16-0
• MDL Number: MFCD02212416
• PubChem SID: 164286898
• PubChem CID: 877572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7335
• LogD (pH = 7.4): 2.7335
• Log P: 2.7335
• Molar Refractivity: 77.735 cm^3
• Polarizability: 25.534313 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 4.196

Product Information

• Purity: 95%