ethyl 2-cyano-2-(3-nitropyridin-2-yl)acetate

• ChemBase ID: 255364
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: [N+](=O)(c1c(C(C(=O)OCC)C#N)nccc1)[O-]
• Canonical SMILES: CCOC(=O)C(c1ncccc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C10H9N3O4/c1-2-17-10(14)7(6-11)9-8(13(15)16)4-3-5-12-9/h3-5,7H,2H2,1H3
• InChIKey: MKAXEULUCDDLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(3-nitropyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(3-nitropyridin-2-yl)acetate
• Synonyms: ethyl cyano(3-nitropyridin-2-yl)acetate

Database IDs

• MDL Number: MFCD00297906
• PubChem SID: 164311274
• PubChem CID: 2842211

CALCULATED PROPERTIES

• Acid pKa: 7.043341
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0022285
• LogD (pH = 7.4): 0.50040025
• Log P: 1.014486
• Molar Refractivity: 56.9501 cm^3
• Polarizability: 21.26517 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.029

Product Information

• Purity: 95%