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

• ChemBase ID: 18332
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(ccc1)C=O)Cc1cnccc1
• Canonical SMILES: O=Cc1cccn1Cc1cccnc1
• InChI: InChI=1S/C11H10N2O/c14-9-11-4-2-6-13(11)8-10-3-1-5-12-7-10/h1-7,9H,8H2
• InChIKey: RUHXZRGZYVDLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186801-36-5
• MDL Number: MFCD02665151
• PubChem SID: 160981639
• PubChem CID: 2772327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.246056
• LogD (pH = 7.4): 1.4133471
• Log P: 1.4161102
• Molar Refractivity: 54.6307 cm^3
• Polarizability: 20.388248 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