1,3-dimethyl 2-(5-nitropyridin-2-yl)propanedioate

• ChemBase ID: 42670
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: c1(cnc(cc1)C(C(=O)OC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(c1ccc(cn1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C10H10N2O6/c1-17-9(13)8(10(14)18-2)7-4-3-6(5-11-7)12(15)16/h3-5,8H,1-2H3
• InChIKey: VTEVSGUDKFSYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(5-nitropyridin-2-yl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(5-nitropyridin-2-yl)propanedioate
• Synonyms: Dimethyl 2-(5-nitro-2-pyridinyl)malonate

Database IDs

• MDL Number: MFCD03425824
• PubChem SID: 162047433
• PubChem CID: 2764544

CALCULATED PROPERTIES

• Acid pKa: 10.451167
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.74561745
• LogD (pH = 7.4): 0.7452375
• Log P: 0.7456232
• Molar Refractivity: 57.9913 cm^3
• Polarizability: 22.273575 Å^3
• Polar Surface Area: 111.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 °C; 103.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%