5-methyl-1-(pyridin-3-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 308500
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(ccc1C)C=O)c1cnccc1
• Canonical SMILES: O=Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C11H10N2O/c1-9-4-5-11(8-14)13(9)10-3-2-6-12-7-10/h2-8H,1H3
• InChIKey: BKCNYESURGGJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pyridin-3-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-(pyridin-3-yl)pyrrole-2-carbaldehyde
• Synonyms: 5-methyl-1-(3-pyridinyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 931985-65-8
• MDL Number: MFCD09674953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.371728
• LogD (pH = 7.4): 1.5462394
• Log P: 1.5491568
• Molar Refractivity: 65.2647 cm^3
• Polarizability: 21.079813 Å^3
• Polar Surface Area: 34.89 Å^2