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

• ChemBase ID: 292469
• Molecular Formular: C16H13NO6
• Molecular Mass: 315.27752
• Monoisotopic Mass: 315.07428714
• SMILES: O=C(OC)c1ccc(C(=O)OCc2ccccc2)cc1[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H13NO6/c1-22-16(19)13-8-7-12(9-14(13)17(20)21)15(18)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: NKKMBOLQFWHXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl 1-methyl 2-nitrobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 4-benzyl 1-methyl 2-nitrobenzene-1,4-dicarboxylate
• Synonyms: 4-Benzyl 1-methyl 2-nitroterephthalate

Database IDs

• CAS Number: 402925-14-8
• PubChem SID: 180678000
• PubChem CID: 69975030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6446571
• LogD (pH = 7.4): 3.6446571
• Log P: 3.6446571
• Molar Refractivity: 81.0417 cm^3
• Polarizability: 30.69379 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%