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

• ChemBase ID: 40109
• Molecular Formular: C10H9BrN2O6
• Molecular Mass: 333.09226
• Monoisotopic Mass: 331.96439802
• SMILES: c1(cnc(cc1)C(Br)(C(=O)OC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(c1ccc(cn1)[N+](=O)[O-])(C(=O)OC)Br
• InChI: InChI=1S/C10H9BrN2O6/c1-18-8(14)10(11,9(15)19-2)7-4-3-6(5-12-7)13(16)17/h3-5H,1-2H3
• InChIKey: JKRNFSHZEAJUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03787057
• PubChem SID: 162044872
• PubChem CID: 2768274

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6941923
• LogD (pH = 7.4): 1.6941926
• Log P: 1.6941926
• Molar Refractivity: 65.2718 cm^3
• Polarizability: 25.271837 Å^3
• Polar Surface Area: 111.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%