5-benzyl-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 121134
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: n1(c(ccc1C=O)Cc1ccccc1)C
• Canonical SMILES: O=Cc1ccc(n1C)Cc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-14-12(7-8-13(14)10-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
• InChIKey: CSUMBMUENPXDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-benzyl-1-methylpyrrole-2-carbaldehyde
• Synonyms: 5-benzyl-1-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162215487
• PubChem CID: 60181604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.765197
• LogD (pH = 7.4): 2.765197
• Log P: 2.765197
• Molar Refractivity: 61.9437 cm^3
• Polarizability: 23.063484 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true