1-benzyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 17664
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: n1(c(c(cc1C)C=O)C)Cc1ccccc1
• Canonical SMILES: O=Cc1cc(n(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C14H15NO/c1-11-8-14(10-16)12(2)15(11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
• InChIKey: DRUVRRDEWCSBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-Benzyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD05998731
• PubChem SID: 160980971
• PubChem CID: 974662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.112904
• LogD (pH = 7.4): 3.112904
• Log P: 3.112904
• Molar Refractivity: 67.2095 cm^3
• Polarizability: 24.831049 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false