2-(3,5-dinitrophenyl)acetonitrile

• ChemBase ID: 180402
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C#N
• Canonical SMILES: N#CCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O4/c9-2-1-6-3-7(10(12)13)5-8(4-6)11(14)15/h3-5H,1H2
• InChIKey: KSBLQNRAZKRDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dinitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dinitrophenyl)acetonitrile
• Synonyms: 3,5-Dinitrobenzyl cyanide

Database IDs

• PubChem SID: 164236312
• PubChem CID: 66545391

CALCULATED PROPERTIES

• Acid pKa: 10.707188
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5489087
• LogD (pH = 7.4): 1.5486975
• Log P: 1.5489113
• Molar Refractivity: 50.9943 cm^3
• Polarizability: 17.773142 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true