{4-[(oxo-$l^{5}-azanylidyne)methyl]phenyl}formonitrile oxide

• ChemBase ID: 251305
• Molecular Formular: C8H4N2O2
• Molecular Mass: 160.12956
• Monoisotopic Mass: 160.02727738
• SMILES: [N+](#Cc1ccc(C#[N+][O-])cc1)[O-]
• Canonical SMILES: [O-][N+]#Cc1ccc(cc1)C#[N+][O-]
• InChI: InChI=1S/C8H4N2O2/c11-9-5-7-1-2-8(4-3-7)6-10-12/h1-4H
• InChIKey: JRVRIUGIFUNROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(oxo-$l^{5}-azanylidyne)methyl]phenyl}formonitrile oxide
• IUPAC Traditional name: {4-[(oxo-$l^{5}-azanylidyne)methyl]phenyl}formonitrile oxide
• Synonyms: {4-[(oxo-$l^{5}-azanylidyne)methyl]phenyl}formonitrile oxide

Database IDs

• MDL Number: MFCD00077973
• PubChem SID: 164307215
• PubChem CID: 520845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4082065
• LogD (pH = 7.4): 1.4082065
• Log P: 1.4082065
• Molar Refractivity: 40.387 cm^3
• Polarizability: 15.011292 Å^3
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.01

Product Information

• Purity: 95%