2-(3-nitrophenyl)quinoxaline

• ChemBase ID: 41170
• Molecular Formular: C14H9N3O2
• Molecular Mass: 251.24016
• Monoisotopic Mass: 251.06947654
• SMILES: c1ccc2c(c1)nc(cn2)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H9N3O2/c18-17(19)11-5-3-4-10(8-11)14-9-15-12-6-1-2-7-13(12)16-14/h1-9H
• InChIKey: XTBOWTFVCVWSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)quinoxaline
• IUPAC Traditional name: 2-(3-nitrophenyl)quinoxaline
• Synonyms: 2-(3-Nitrophenyl)quinoxaline

Database IDs

• CAS Number: 5021-44-3
• MDL Number: MFCD00430477
• PubChem SID: 162045933
• PubChem CID: 737736

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2720964
• LogD (pH = 7.4): 3.2721376
• Log P: 3.2721384
• Molar Refractivity: 69.5393 cm^3
• Polarizability: 28.894424 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185 °C; 184-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%