4-ethyl 1-methyl 2-nitrobenzene-1,4-dicarboxylate

• ChemBase ID: 292468
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: O=C(OC)c1ccc(C(=O)OCC)cc1[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H11NO6/c1-3-18-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)16/h4-6H,3H2,1-2H3
• InChIKey: YGHQXPZCFIGLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 1-methyl 2-nitrobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 4-ethyl 1-methyl 2-nitrobenzene-1,4-dicarboxylate
• Synonyms: 4-Ethyl 1-methyl 2-nitroterephthalate

Database IDs

• CAS Number: 218590-76-2
• PubChem SID: 180677999
• PubChem CID: 70701049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2769918
• LogD (pH = 7.4): 2.2769918
• Log P: 2.2769918
• Molar Refractivity: 61.1777 cm^3
• Polarizability: 23.04407 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%