5-methyl-1-(pyridin-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 124575
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(ccc1C)C=O)c1ncccc1
• Canonical SMILES: O=Cc1ccc(n1c1ccccn1)C
• InChI: InChI=1S/C11H10N2O/c1-9-5-6-10(8-14)13(9)11-4-2-3-7-12-11/h2-8H,1H3
• InChIKey: ZGZNAJLRNYGWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pyridin-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-(pyridin-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 5-methyl-1-(pyridin-2-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162218928
• PubChem CID: 17620994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3934377
• LogD (pH = 7.4): 1.4025822
• Log P: 1.4027
• Molar Refractivity: 65.5782 cm^3
• Polarizability: 20.398779 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true