5-methyl-6-nitro-2H-1,3-benzodioxole

• ChemBase ID: 249014
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1cc2c(cc1C)OCO2)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2OCOc2cc1C
• InChI: InChI=1S/C8H7NO4/c1-5-2-7-8(13-4-12-7)3-6(5)9(10)11/h2-3H,4H2,1H3
• InChIKey: HSJXVJRZFPZLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-nitro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-methyl-6-nitro-2H-1,3-benzodioxole
• Synonyms: 5-methyl-6-nitro-2H-1,3-benzodioxole

Database IDs

• PubChem SID: 164304924
• PubChem CID: 4550461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0498848
• LogD (pH = 7.4): 2.0498848
• Log P: 2.0498848
• Molar Refractivity: 44.1908 cm^3
• Polarizability: 16.527172 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%