5-(2-nitroprop-1-en-1-yl)-2H-1,3-benzodioxole

• ChemBase ID: 85500
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: [N+](=O)(/C(=C/c1cc2c(cc1)OCO2)/C)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1ccc2c(c1)OCO2)/C
• InChI: InChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3
• InChIKey: CCEVJKZHAJJQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-nitroprop-1-en-1-yl)-2H-1,3-benzodioxole; 5-[(1E)-2-nitroprop-1-en-1-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(2-nitroprop-1-en-1-yl)-2H-1,3-benzodioxole; 5-[(1E)-2-nitroprop-1-en-1-yl]-2H-1,3-benzodioxole
• Synonyms: 5-(2-nitroprop-1-enyl)-1,3-benzodioxole

Database IDs

• CAS Number: 5438-41-5
• MDL Number: MFCD00053561
• PubChem SID: 162072616
• PubChem CID: 5375839

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8229208
• LogD (pH = 7.4): 1.8229208
• Log P: 1.8229208
• Molar Refractivity: 53.6343 cm^3
• Polarizability: 20.099894 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%