2H-Isoindole-2-acet...

2H-Isoindole-2-aceticacid, 1,3-dihydro-a-[(3-nitrophenyl)methyl]-1,3-dioxo-, methyl ester(CAS No. 5461-87-0)

2H-Isoindole-2-aceticacid, 1,3-dihydro-a-[(3-nitrophenyl)methyl]-1,3-dioxo-, methyl ester(CAS No. 5461-87-0)

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2H-Isoindole-2-aceticacid, 1,3-dihydro-a-[(3-nitrophenyl)methyl]-1,3-dioxo-, methyl ester 5461-87-0 98%

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  • Appearance:Solid
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Details:

Identification and Related Records
【Name】
2H-Isoindole-2-aceticacid, 1,3-dihydro-a-[(3-nitrophenyl)methyl]-1,3-dioxo-, methyl ester
【Iupac name】
methyl 2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanoate
【CAS Registry number】
5461-87-0
【Synonyms】
2-Isoindolineaceticacid, a-(m-nitrobenzyl)-1,3-dioxo-,methyl ester (6CI,7CI)
NSC 25076
【Molecular Formula】
C18H14 N2 O6 (Products with the same molecular formula)
【Molecular Weight】
354.3136
【Inchi】
InChI=1/C18H14N2O6/c1-26-18(23)15(10-11-5-4-6-12(9-11)20(24)25)19-16(21)13-7-2-3-8-14(13)17(19)22/h2-9,15H,10H2,1H3
【Canonical SMILES】
COC(=O)C(CC1=CC(=CC=C1)[N+](=O)[O-])N2C(=O)C3=CC=CC=C3C2=O
Chemical and Physical Properties
【Density】
1.433g/cm3
【Boiling Point】
540.3°C at 760 mmHg
【Refractive Index】
1.638
【Flash Point】
280.6°C
【Computed Properties】
Molecular Weight:354.31356 [g/mol]
Molecular Formula:C18H14N2O6
XLogP3-AA:2.6
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:5
Exact Mass:354.085186
MonoIsotopic Mass:354.085186
Topological Polar Surface Area:110
Heavy Atom Count:26
Formal Charge:0
Complexity:577
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6.2
Conformer Sampling RMSD:0.8
CID Conformer Count:65

 

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