3-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]pyridine-2-carbonitrile

• ChemBase ID: 300312
• Molecular Formular: C11H7N3O2
• Molecular Mass: 213.19218
• Monoisotopic Mass: 213.05382648
• SMILES: c1cc(c(nc1)C#N)CN1C(=O)C=CC1=O
• Canonical SMILES: N#Cc1ncccc1CN1C(=O)C=CC1=O
• InChI: InChI=1S/C11H7N3O2/c12-6-9-8(2-1-5-13-9)7-14-10(15)3-4-11(14)16/h1-5H,7H2
• InChIKey: XGKQSALDRPJQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 3-[(2,5-dioxopyrrol-1-yl)methyl]pyridine-2-carbonitrile
• Synonyms: 3-(Maleimidomethyl)picolinonitrile; 2-Cyano-3-(maleimidomethyl)pyridine

Database IDs

• MDL Number: MFCD22683036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3365125
• LogD (pH = 7.4): 0.33652025
• Log P: 0.33652034
• Molar Refractivity: 56.0534 cm^3
• Polarizability: 20.821817 Å^3
• Polar Surface Area: 74.06 Å^2
• Rotatable Bonds: 2
• 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%