2-(6-nitro-3-oxo-3,4-dihydroquinoxalin-2-yl)-2-phenylacetonitrile

• ChemBase ID: 300056
• Molecular Formular: C16H10N4O3
• Molecular Mass: 306.2756
• Monoisotopic Mass: 306.0752902
• SMILES: c1ccc(cc1)C(C#N)c1c(=O)[nH]c2cc(ccc2n1)[N+](=O)[O-]
• Canonical SMILES: N#CC(c1nc2ccc(cc2[nH]c1=O)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C16H10N4O3/c17-9-12(10-4-2-1-3-5-10)15-16(21)19-14-8-11(20(22)23)6-7-13(14)18-15/h1-8,12H,(H,19,21)
• InChIKey: HTNRLIBJOFXXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-nitro-3-oxo-3,4-dihydroquinoxalin-2-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
• Synonyms: 3-(alpha-Cyanobenzyl)-7-nitro-2(1H)-quinoxalinone

Database IDs

• MDL Number: MFCD22988948

CALCULATED PROPERTIES

• Acid pKa: 10.296904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7958996
• LogD (pH = 7.4): 2.7953608
• Log P: 2.795907
• Molar Refractivity: 86.2722 cm^3
• Polarizability: 30.202505 Å^3
• Polar Surface Area: 111.07 Å^2
• Rotatable Bonds: 3
• 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%