2-[cyano(phenyl)methyl]-3-oxo-3,4-dihydroquinoxaline-6-carbonitrile

• ChemBase ID: 295141
• Molecular Formular: C17H10N4O
• Molecular Mass: 286.2875
• Monoisotopic Mass: 286.08546096
• SMILES: C(#N)c1ccc2nc(c(=O)[nH]c2c1)C(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1nc2ccc(cc2[nH]c1=O)C#N)c1ccccc1
• InChI: InChI=1S/C17H10N4O/c18-9-11-6-7-14-15(8-11)21-17(22)16(20-14)13(10-19)12-4-2-1-3-5-12/h1-8,13H,(H,21,22)
• InChIKey: HLESTTOUYSJEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(phenyl)methyl]-3-oxo-3,4-dihydroquinoxaline-6-carbonitrile
• IUPAC Traditional name: 2-[cyano(phenyl)methyl]-3-oxo-4H-quinoxaline-6-carbonitrile
• Synonyms: 7-Cyano-3-(^a-cyanobenzyl)-2(1H)-quinoxalinone

Database IDs

• PubChem SID: 180680672
• PubChem CID: 73995006

CALCULATED PROPERTIES

• Acid pKa: 10.314464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7120109
• LogD (pH = 7.4): 2.7114937
• Log P: 2.712019
• Molar Refractivity: 84.6691 cm^3
• Polarizability: 30.130821 Å^3
• Polar Surface Area: 89.04 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%