tert-butyl 2-cyano-2-(3-nitropyridin-2-yl)acetate

• ChemBase ID: 290616
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: O=C(OC(C)(C)C)C(C#N)c1ncccc1[N+](=O)[O-]
• Canonical SMILES: N#CC(c1ncccc1[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)8(7-13)10-9(15(17)18)5-4-6-14-10/h4-6,8H,1-3H3
• InChIKey: JMNLJNCYWRHEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2-(3-nitropyridin-2-yl)acetate
• IUPAC Traditional name: tert-butyl 2-cyano-2-(3-nitropyridin-2-yl)acetate
• Synonyms: tert-Butyl 2-cyano-2-(3-nitropyridin-2-yl)acetate

Database IDs

• CAS Number: 123846-70-8
• PubChem SID: 180676147
• PubChem CID: 14381138

CALCULATED PROPERTIES

• Acid pKa: 14.1412735
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7116376
• LogD (pH = 7.4): 1.7116376
• Log P: 1.7116376
• Molar Refractivity: 65.0029 cm^3
• Polarizability: 24.903109 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%