1-(4-chloropyridin-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122520
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1(c2cc(ccn2)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1nccc(c1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-8-3-4-12-10(6-8)13-5-1-2-9(13)7-14/h1-7H
• InChIKey: ABTWKDJXKOPRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216873
• PubChem CID: 16394984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9049451
• LogD (pH = 7.4): 1.9061842
• Log P: 1.9062
• Molar Refractivity: 65.2333 cm^3
• Polarizability: 20.527332 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true