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

• ChemBase ID: 84550
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: [N+](=O)(c1cccnc1C(C(=O)OC)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)C(c1ncccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C10H10N2O6/c1-17-9(13)7(10(14)18-2)8-6(12(15)16)4-3-5-11-8/h3-5,7H,1-2H3
• InChIKey: ZGJBYLKQNZJCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173417-34-0
• MDL Number: MFCD00203481
• PubChem SID: 162071666
• PubChem CID: 2782199

CALCULATED PROPERTIES

• Acid pKa: -4.242174
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2310572
• LogD (pH = 7.4): -1.9916732
• Log P: 0.7456232
• Molar Refractivity: 57.9913 cm^3
• Polarizability: 22.273973 Å^3
• Polar Surface Area: 111.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant