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

• ChemBase ID: 123516
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: n1(c(c(c(c1C)C)C=O)C)Cc1ccccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C15H17NO/c1-11-12(2)16(13(3)15(11)10-17)9-14-7-5-4-6-8-14/h4-8,10H,9H2,1-3H3
• InChIKey: AVCXZVCRGAVIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217869
• PubChem CID: 30030289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6263256
• LogD (pH = 7.4): 3.6263256
• Log P: 3.6263256
• Molar Refractivity: 72.2507 cm^3
• Polarizability: 26.596487 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true