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

• ChemBase ID: 124361
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(c(ccc1C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc(n1c1ccccc1)C
• InChI: InChI=1S/C12H11NO/c1-10-7-8-12(9-14)13(10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: OPRSPHNNWFIJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-phenylpyrrole-2-carbaldehyde
• Synonyms: 5-methyl-1-phenyl-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162218714
• PubChem CID: 14413973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.016
• LogD (pH = 7.4): 2.016
• Log P: 2.016
• Molar Refractivity: 67.4216 cm^3
• Polarizability: 22.002274 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true