6-nitro-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 803337
• Molecular Formular: C8H4N2O4
• Molecular Mass: 192.12836
• Monoisotopic Mass: 192.01710662
• SMILES: c12oc(nc1ccc(c2)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O4/c11-4-8-9-6-2-1-5(10(12)13)3-7(6)14-8/h1-4H
• InChIKey: UULMTNMZYUBKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 6-nitro-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 6-NITRO-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6385896
• LogD (pH = 7.4): 1.6385896
• Log P: 1.6385896
• Molar Refractivity: 45.0916 cm^3
• Polarizability: 17.682001 Å^3
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%