1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17247
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(c2ccncc2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccncc1
• InChI: InChI=1S/C10H8N2O/c13-8-10-2-1-7-12(10)9-3-5-11-6-4-9/h1-8H
• InChIKey: SHQQYLBZQFXVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(pyridin-4-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-Pyridin-4-yl-1H-pyrrole-2-carbaldehyde; 1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde; 1-(4-pyridinyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 842972-67-2
• MDL Number: MFCD07186449
• PubChem SID: 160980554
• PubChem CID: 3159703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3750849
• LogD (pH = 7.4): 0.7839419
• Log P: 1.3495954
• Molar Refractivity: 60.115 cm^3
• Polarizability: 19.308685 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