6-nitro-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 68775
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: N1CCNc2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NCCN2
• InChI: InChI=1S/C8H9N3O2/c12-11(13)6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,9-10H,3-4H2
• InChIKey: ZVDCYZVYRXZJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 6-nitro-1,2,3,4-tetrahydroquinoxaline
• Synonyms: 6-Nitro-1,2,3,4-tetrahydroquinoxaline

Database IDs

• CAS Number: 41959-35-7
• MDL Number: MFCD03788188
• PubChem SID: 162034505
• PubChem CID: 10197942

CALCULATED PROPERTIES

• Acid pKa: 16.025818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68637735
• LogD (pH = 7.4): 0.6872502
• Log P: 0.68726134
• Molar Refractivity: 50.7971 cm^3
• Polarizability: 17.466925 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%