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

C20H18N2O9 — CID 98067903

IUPAC[[(3aR,4S,7S,7aR)-2-(4-methyl-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(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C20H18N2O9/c1-9-4-5-12(13(8-9)22(27)28)21-17(25)15-14-6-7-20(31-14,16(15)18(21)26)19(29-10(2)23)30-11(3)24/h4-8,14-16,19H,1-3H3/t14-,15-,16-,20-/m0/s1
InChIKeyKYLKCLHWONXPPH-ULMVMLMRSA-N
MW430.37 g/mol
LogP1.17
Rot. Bonds5

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

[[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 98067903) has the molecular formula C20H18N2O9 and a molecular weight of 430.37 g/mol. Its IUPAC name is [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID98067903
Molecular FormulaC20H18N2O9
Molecular Weight430.37 g/mol
Exact Mass430.10
IUPAC Name[[(3aR,4S,7S,7aR)-2-(4-methyl-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(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C20H18N2O9/c1-9-4-5-12(13(8-9)22(27)28)21-17(25)15-14-6-7-20(31-14,16(15)18(21)26)19(29-10(2)23)30-11(3)24/h4-8,14-16,19H,1-3H3/t14-,15-,16-,20-/m0/s1
InChIKeyKYLKCLHWONXPPH-ULMVMLMRSA-N
XLogP1.17
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.17
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

[[(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,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067863
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126298166
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067953
[[(3aR,4S,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032065
[[(3aR,4S,7R,7aR)-2-(3-bromo-4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 51459225
methyl 2-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 11947435
[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 22107735
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(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) is [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4S,7S,7aR)-2-(4-methyl-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(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12.
What is the InChIKey of [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is KYLKCLHWONXPPH-ULMVMLMRSA-N. The full InChI is InChI=1S/C20H18N2O9/c1-9-4-5-12(13(8-9)22(27)28)21-17(25)15-14-6-7-20(31-14,16(15)18(21)26)19(29-10(2)23)30-11(3)24/h4-8,14-16,19H,1-3H3/t14-,15-,16-,20-/m0/s1.
What are the key properties of [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 430.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 98067903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).