quinoxaline-2-carbonitrile

• ChemBase ID: 53173
• Molecular Formular: C9H5N3
• Molecular Mass: 155.1561
• Monoisotopic Mass: 155.04834718
• SMILES: c1ccc2c(c1)ncc(n2)C#N
• Canonical SMILES: N#Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C9H5N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,6H
• InChIKey: IVYZWJPQNNZOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2-carbonitrile
• IUPAC Traditional name: quinoxaline-2-carbonitrile
• Synonyms: Quinoxaline-2-carbonitrile

Database IDs

• CAS Number: 7483-33-2
• MDL Number: MFCD12403337
• PubChem SID: 162057936
• PubChem CID: 593212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5410249
• LogD (pH = 7.4): 1.5410249
• Log P: 1.5410249
• Molar Refractivity: 42.8 cm^3
• Polarizability: 17.919163 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%