3-nitro-4-(oxiran-2-ylmethoxy)benzonitrile

• ChemBase ID: 236192
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [N+](=O)(c1c(OCC2OC2)ccc(C#N)c1)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])OCC1CO1
• InChI: InChI=1S/C10H8N2O4/c11-4-7-1-2-10(9(3-7)12(13)14)16-6-8-5-15-8/h1-3,8H,5-6H2
• InChIKey: FGXGLHPZJRBESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(oxiran-2-ylmethoxy)benzonitrile
• IUPAC Traditional name: 3-nitro-4-(oxiran-2-ylmethoxy)benzonitrile
• Synonyms: 3-nitro-4-(oxiran-2-ylmethoxy)benzonitrile

Database IDs

• MDL Number: MFCD16070856
• PubChem SID: 164292102
• PubChem CID: 21701979

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4529215
• LogD (pH = 7.4): 1.4529215
• Log P: 1.4529215
• Molar Refractivity: 54.3122 cm^3
• Polarizability: 20.29938 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%