1-(2-chloropyridin-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 83887
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: N1(c2c(nccc2)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cccnc1Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(12)14/h1-5H
• InChIKey: JVJJPDZQLVCNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)pyrrole-2,5-dione
• Synonyms: 1-(2-chloro-3-pyridyl)-2,5-dihydro-1H-pyrrole-2,5-dione; N-(2-Chloropyridin-3-yl)maleimide; N-(2-Chloro-3-pyridyl)maleimide; N-(2-氯-3-吡啶基)马来酰胺

Database IDs

• CAS Number: 278610-39-2
• MDL Number: MFCD00111928
• PubChem SID: 162071004
• PubChem CID: 2781068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85227764
• LogD (pH = 7.4): 0.852281
• Log P: 0.85228103
• Molar Refractivity: 51.7349 cm^3
• Polarizability: 19.125982 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A