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

• ChemBase ID: 123814
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(ccc1C)C=O)c1ccncc1
• Canonical SMILES: O=Cc1ccc(n1c1ccncc1)C
• InChI: InChI=1S/C11H10N2O/c1-9-2-3-11(8-14)13(9)10-4-6-12-7-5-10/h2-8H,1H3
• InChIKey: LXIMSMUEHXONBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-(pyridin-4-yl)pyrrole-2-carbaldehyde
• Synonyms: 5-methyl-1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162218167
• PubChem CID: 17620996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3433253
• LogD (pH = 7.4): 0.118563324
• Log P: 0.7041
• Molar Refractivity: 65.2647 cm^3
• Polarizability: 21.073862 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true