5-nitro-2H-1,3-benzodioxole-4-carbaldehyde

• ChemBase ID: 803567
• Molecular Formular: C8H5NO5
• Molecular Mass: 195.129
• Monoisotopic Mass: 195.01677227
• SMILES: c12OCOc1c(c(cc2)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1c(ccc2c1OCO2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO5/c10-3-5-6(9(11)12)1-2-7-8(5)14-4-13-7/h1-3H,4H2
• InChIKey: NFIMAKMUYBBCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2H-1,3-benzodioxole-4-carbaldehyde
• IUPAC Traditional name: 5-nitro-2H-1,3-benzodioxole-4-carbaldehyde
• Synonyms: 5-NITRO-1,3-BENZODIOXOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 28310-13-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2489659
• LogD (pH = 7.4): 1.2489659
• Log P: 1.2489659
• Molar Refractivity: 44.7294 cm^3
• Polarizability: 16.749619 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%