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

• ChemBase ID: 290876
• Molecular Formular: C10H9ClN2O6
• Molecular Mass: 288.64126
• Monoisotopic Mass: 288.0149137
• SMILES: O=C(OC)C(c1ncc(Cl)cc1[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)C(c1ncc(cc1[N+](=O)[O-])Cl)C(=O)OC
• InChI: InChI=1S/C10H9ClN2O6/c1-18-9(14)7(10(15)19-2)8-6(13(16)17)3-5(11)4-12-8/h3-4,7H,1-2H3
• InChIKey: UVSRKEGGVVTQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261956-26-6
• PubChem SID: 180676407
• PubChem CID: 53217429

CALCULATED PROPERTIES

• Acid pKa: 7.956493
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3481534
• LogD (pH = 7.4): 1.2433301
• Log P: 1.3496679
• Molar Refractivity: 61.7919 cm^3
• Polarizability: 24.270628 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%