tert-butyl 2-cyano-2-[(2E)-5-nitro-1,2-dihydropyridin-2-ylidene]acetate

• ChemBase ID: 290605
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: O=C(OC(C)(C)C)/C(=c/1\ccc([N+](=O)[O-])c[nH]1)/C#N
• Canonical SMILES: N#C/C(=c\1/ccc(c[nH]1)[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/h4-5,7,14H,1-3H3/b10-9+
• InChIKey: GMFFWYZEYQEJDE-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2-[(2E)-5-nitro-1,2-dihydropyridin-2-ylidene]acetate
• IUPAC Traditional name: tert-butyl 2-cyano-2-[(2E)-5-nitro-1H-pyridin-2-ylidene]acetate
• Synonyms: tert-Butyl 2-cyano-2-(5-nitropyridin-2(1H)-ylidene)acetate

Database IDs

• CAS Number: 1255574-90-3
• PubChem SID: 180676136
• PubChem CID: 53217424

CALCULATED PROPERTIES

• Acid pKa: 18.104403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70110804
• LogD (pH = 7.4): 0.70110804
• Log P: 0.70110804
• Molar Refractivity: 68.8121 cm^3
• Polarizability: 25.12896 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%