1-phenyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 120380
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: n1(c(ccc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cccn1c1ccccc1
• InChI: InChI=1S/C11H9NO/c13-9-11-7-4-8-12(11)10-5-2-1-3-6-10/h1-9H
• InChIKey: LXEQKKWJDGVPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30186-39-1
• MDL Number: MFCD00457595
• PubChem SID: 162214733
• PubChem CID: 934729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.567268
• LogD (pH = 7.4): 2.567268
• Log P: 2.567268
• Molar Refractivity: 62.2719 cm^3
• Polarizability: 20.236927 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true