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

• ChemBase ID: 124472
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(c2ncc(cc2)Cl)c(ccc1C)C=O
• Canonical SMILES: O=Cc1ccc(n1c1ccc(cn1)Cl)C
• InChI: InChI=1S/C11H9ClN2O/c1-8-2-4-10(7-15)14(8)11-5-3-9(12)6-13-11/h2-7H,1H3
• InChIKey: BKGBGVCQXHACRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218825
• PubChem CID: 17620999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.920612
• LogD (pH = 7.4): 1.9206989
• Log P: 1.9207
• Molar Refractivity: 70.383 cm^3
• Polarizability: 22.284481 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true