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

• ChemBase ID: 17889
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1(c2ccc(cn2)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-8-3-4-10(12-6-8)13-5-1-2-9(13)7-14/h1-7H
• InChIKey: APDJJBTYTZZQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383136-40-1
• MDL Number: MFCD02664909
• PubChem SID: 160981196
• PubChem CID: 3710830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5479412
• LogD (pH = 7.4): 2.5480957
• Log P: 2.5480976
• Molar Refractivity: 65.2333 cm^3
• Polarizability: 20.52546 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false