1-(pyridin-3-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 13519
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1cncc(c1)n1c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1cccnc1
• InChI: InChI=1S/C10H8N2O/c13-8-10-4-2-6-12(10)9-3-1-5-11-7-9/h1-8H
• InChIKey: LNJLQAHCCSBMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(pyridin-3-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-Pyridin-3-yl-1H-pyrrole-2-carbaldehyde; 1-(pyridin-3-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383136-42-3
• MDL Number: MFCD02664910
• PubChem SID: 160976826
• PubChem CID: 3153995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1700356
• LogD (pH = 7.4): 1.3466327
• Log P: 1.3495954
• Molar Refractivity: 60.115 cm^3
• Polarizability: 19.314621 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false