4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 269832
• Molecular Formular: C11H6N2O2
• Molecular Mass: 198.17754
• Monoisotopic Mass: 198.04292744
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H6N2O2/c12-7-8-1-3-9(4-2-8)13-10(14)5-6-11(13)15/h1-6H
• InChIKey: PRXNTCCKSPNEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(2,5-dioxopyrrol-1-yl)benzonitrile
• Synonyms: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile; 4-Maleimidobenzonitrile

Database IDs

• MDL Number: MFCD00454759
• PubChem SID: 164325742
• PubChem CID: 739539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1018269
• LogD (pH = 7.4): 1.1018277
• Log P: 1.1018277
• Molar Refractivity: 53.7473 cm^3
• Polarizability: 19.833221 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.232

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: 95%; 97%