2,4,5-trimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123827
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccccc1
• InChI: InChI=1S/C14H15NO/c1-10-11(2)15(12(3)14(10)9-16)13-7-5-4-6-8-13/h4-9H,1-3H3
• InChIKey: BUASEJQXPUHOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde
• Synonyms: 2,4,5-trimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218180
• PubChem CID: 30030220

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: 25.534122 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true