[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C19H16N2O9 — CID 98067863

IUPAC[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12
InChIInChI=1S/C19H16N2O9/c1-9(22)28-18(29-10(2)23)19-8-7-13(30-19)14-15(19)17(25)20(16(14)24)11-5-3-4-6-12(11)21(26)27/h3-8,13-15,18H,1-2H3/t13-,14+,15+,19-/m0/s1
InChIKeyZCAJZEBWTXTYLJ-HRLGVUPISA-N
MW416.34 g/mol
LogP0.86
Rot. Bonds5

About [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 98067863) has the molecular formula C19H16N2O9 and a molecular weight of 416.34 g/mol. Its IUPAC name is [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID98067863
Molecular FormulaC19H16N2O9
Molecular Weight416.34 g/mol
Exact Mass416.09
IUPAC Name[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12
InChIInChI=1S/C19H16N2O9/c1-9(22)28-18(29-10(2)23)19-8-7-13(30-19)14-15(19)17(25)20(16(14)24)11-5-3-4-6-12(11)21(26)27/h3-8,13-15,18H,1-2H3/t13-,14+,15+,19-/m0/s1
InChIKeyZCAJZEBWTXTYLJ-HRLGVUPISA-N
XLogP0.86
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067903
[[(3aS,4R,7R,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813042
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067953
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
methyl 2-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 11947435
ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 98205383
[[(3aS,4S,7R,7aS)-1,3-dioxo-2-(4-phenyldiazenylphenyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126294318
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 22107735
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 98067863) is [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is ZCAJZEBWTXTYLJ-HRLGVUPISA-N. The full InChI is InChI=1S/C19H16N2O9/c1-9(22)28-18(29-10(2)23)19-8-7-13(30-19)14-15(19)17(25)20(16(14)24)11-5-3-4-6-12(11)21(26)27/h3-8,13-15,18H,1-2H3/t13-,14+,15+,19-/m0/s1.
What are the key properties of [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 416.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 98067863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).