N-(3-chloroquinoxalin-2-yl)-2-cyanoacetamide

• ChemBase ID: 230926
• Molecular Formular: C11H7ClN4O
• Molecular Mass: 246.65248
• Monoisotopic Mass: 246.03083854
• SMILES: c1(nc2c(nc1Cl)cccc2)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C11H7ClN4O/c12-10-11(16-9(17)5-6-13)15-8-4-2-1-3-7(8)14-10/h1-4H,5H2,(H,15,16,17)
• InChIKey: YYQQXLFDAVAOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-2-cyanoacetamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-2-cyanoacetamide
• Synonyms: N-(3-Chloro-quinoxalin-2-yl)-2-cyano-acetamide

Database IDs

• MDL Number: MFCD03964646
• PubChem SID: 164286836
• PubChem CID: 2384486

CALCULATED PROPERTIES

• Acid pKa: 8.950586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9054917
• LogD (pH = 7.4): 1.8936071
• Log P: 1.9056455
• Molar Refractivity: 63.8164 cm^3
• Polarizability: 24.594023 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%