methyl 2-chloro-3,5-dinitrobenzoate

• ChemBase ID: 84655
• Molecular Formular: C8H5ClN2O6
• Molecular Mass: 260.5881
• Monoisotopic Mass: 259.98361357
• SMILES: [N+](=O)(c1c(c(cc(c1)[N+](=O)[O-])C(=O)OC)Cl)[O-]
• Canonical SMILES: COC(=O)c1cc(cc(c1Cl)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O6/c1-17-8(12)5-2-4(10(13)14)3-6(7(5)9)11(15)16/h2-3H,1H3
• InChIKey: RJQRHZYXGHSNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2-chloro-3,5-dinitrobenzoate
• Synonyms: methyl 2-chloro-3,5-dinitrobenzoate

Database IDs

• MDL Number: MFCD00085475
• PubChem SID: 162071771
• PubChem CID: 248909

CALCULATED PROPERTIES

• Acid pKa: 17.093138
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4607358
• LogD (pH = 7.4): 2.4607358
• Log P: 2.4607358
• Molar Refractivity: 57.5375 cm^3
• Polarizability: 20.818544 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true