2-[(nitrooxy)methyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 177301
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: c1ccc2c(c1)[n+](c(c[n+]2[O-])CO[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)OCc1c[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C9H7N3O5/c13-10-5-7(6-17-12(15)16)11(14)9-4-2-1-3-8(9)10/h1-5H,6H2
• InChIKey: LUVSSBXINLRUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(nitrooxy)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2-[(nitrooxy)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-Quinoxalinemethanol 2-Nitrate 1,4-Dioxide; 2-Quinoxalinemethanol Nitrate 1,4-Dioxide

Database IDs

• CAS Number: 93222-85-6
• PubChem SID: 164233211
• PubChem CID: 13403398

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3037701
• LogD (pH = 7.4): -0.3037701
• Log P: -0.3037701
• Molar Refractivity: 58.6213 cm^3
• Polarizability: 21.56174 Å^3
• Polar Surface Area: 105.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Brown Solid