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

• ChemBase ID: 121137
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: [nH]1c(ccc1C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1ccc([nH]1)Cc1ccccc1
• InChI: InChI=1S/C12H11NO/c14-9-12-7-6-11(13-12)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2
• InChIKey: VIHSCRYTTYAHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215490
• PubChem CID: 12222914

CALCULATED PROPERTIES

• Acid pKa: 13.903014
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.541521
• LogD (pH = 7.4): 2.541521
• Log P: 2.541521
• Molar Refractivity: 57.047 cm^3
• Polarizability: 21.301363 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true