1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 18022
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(ccc1)C=O)Cc1ncccc1
• Canonical SMILES: O=Cc1cccn1Cc1ccccn1
• InChI: InChI=1S/C11H10N2O/c14-9-11-5-3-7-13(11)8-10-4-1-2-6-12-10/h1-7,9H,8H2
• InChIKey: YXISMHMPFYBWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383135-91-9
• MDL Number: MFCD02665150
• PubChem SID: 160981329
• PubChem CID: 3791494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3878806
• LogD (pH = 7.4): 1.4959973
• Log P: 1.4975821
• Molar Refractivity: 54.1085 cm^3
• Polarizability: 20.389107 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false