tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

• ChemBase ID: 248555
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: [N+](=O)(c1cnc(C(C(=O)OC(C)(C)C)C#N)cc1)[O-]
• Canonical SMILES: N#CC(c1ccc(cn1)[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)9(6-13)10-5-4-8(7-14-10)15(17)18/h4-5,7,9H,1-3H3
• InChIKey: BQWLVUZTOGLWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate
• IUPAC Traditional name: tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate
• Synonyms: tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

Database IDs

• MDL Number: MFCD09033813
• PubChem SID: 164304465
• PubChem CID: 14381139

CALCULATED PROPERTIES

• Acid pKa: 9.125181
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.711534
• LogD (pH = 7.4): 1.703544
• Log P: 1.7116376
• Molar Refractivity: 66.0071 cm^3
• Polarizability: 24.902649 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%