5-isocyano-2H-1,3-benzodioxole

• ChemBase ID: 240046
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: [N+](#[C-])c1cc2c(OCO2)cc1
• Canonical SMILES: [C-]#[N+]c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5NO2/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2
• InChIKey: WUKXVUFHYLHUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyano-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-isocyano-2H-1,3-benzodioxole
• Synonyms: 5-isocyano-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD06245284
• PubChem SID: 164295956
• PubChem CID: 449773

CALCULATED PROPERTIES

• Acid pKa: 16.618202
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.67721707
• LogD (pH = 7.4): -0.67721707
• Log P: -0.67721707
• Molar Refractivity: 45.7063 cm^3
• Polarizability: 14.967618 Å^3
• Polar Surface Area: 22.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%