2-methyl-2-(3-nitrophenyl)propanenitrile

• ChemBase ID: 292299
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: CC(C)(C#N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: N#CC(c1cccc(c1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H10N2O2/c1-10(2,7-11)8-4-3-5-9(6-8)12(13)14/h3-6H,1-2H3
• InChIKey: FYRQAESAYXPEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-nitrophenyl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(3-nitrophenyl)propanenitrile
• Synonyms: 2-Methyl-2-(3-nitrophenyl)propanenitrile

Database IDs

• CAS Number: 915394-28-4
• PubChem SID: 180677830
• PubChem CID: 15541324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7079277
• LogD (pH = 7.4): 2.7079277
• Log P: 2.7079277
• Molar Refractivity: 51.7409 cm^3
• Polarizability: 19.404043 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%