6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 300021
• Molecular Formular: C10H5N3O2
• Molecular Mass: 199.1656
• Monoisotopic Mass: 199.03817642
• SMILES: c1cc(ncc1C#N)N1C(=O)C=CC1=O
• Canonical SMILES: N#Cc1ccc(nc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H5N3O2/c11-5-7-1-2-8(12-6-7)13-9(14)3-4-10(13)15/h1-4,6H
• InChIKey: MMAUJSGZHORSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2,5-dioxopyrrol-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-Maleimidonicotinonitrile; 5-Cyano-2-maleimidopyridine

Database IDs

• MDL Number: MFCD22682959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47861263
• LogD (pH = 7.4): 0.47861287
• Log P: 0.47861287
• Molar Refractivity: 51.9039 cm^3
• Polarizability: 18.978918 Å^3
• Polar Surface Area: 74.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%