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

C20H17ClN2O9 — CID 126337094

IUPAC[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12
InChIInChI=1S/C20H17ClN2O9/c1-9(24)30-18(31-10(2)25)20-7-6-19(3,32-20)14-15(20)17(27)22(16(14)26)12-5-4-11(21)8-13(12)23(28)29/h4-8,14-15,18H,1-3H3/t14-,15+,19+,20-/m0/s1
InChIKeyAXTWQGONDLJFDV-BWMZKYQQSA-N
MW464.81 g/mol
LogP1.90
Rot. Bonds5

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

[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 126337094) has the molecular formula C20H17ClN2O9 and a molecular weight of 464.81 g/mol. Its IUPAC name is [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID126337094
Molecular FormulaC20H17ClN2O9
Molecular Weight464.81 g/mol
Exact Mass464.06
IUPAC Name[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12
InChIInChI=1S/C20H17ClN2O9/c1-9(24)30-18(31-10(2)25)20-7-6-19(3,32-20)14-15(20)17(27)22(16(14)26)12-5-4-11(21)8-13(12)23(28)29/h4-8,14-15,18H,1-3H3/t14-,15+,19+,20-/m0/s1
InChIKeyAXTWQGONDLJFDV-BWMZKYQQSA-N
XLogP1.90
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.81
LogP ≤ 51.90
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,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126340776
[[(3aR,4S,7R,7aS)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124717767
[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813071
5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 126153007
[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98099303
[[(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
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
(3aS,4R,7S,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763690
(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070428
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 3566153
[[(3aS,4S,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813067

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 126337094) is [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is AXTWQGONDLJFDV-BWMZKYQQSA-N. The full InChI is InChI=1S/C20H17ClN2O9/c1-9(24)30-18(31-10(2)25)20-7-6-19(3,32-20)14-15(20)17(27)22(16(14)26)12-5-4-11(21)8-13(12)23(28)29/h4-8,14-15,18H,1-3H3/t14-,15+,19+,20-/m0/s1.
What are the key properties of [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 464.81 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 126337094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).