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

C17H14N2O8 — CID 126066101

IUPAC[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CO)(O4)[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O8/c1-8(21)26-11-3-2-9(6-10(11)19(24)25)18-15(22)13-12-4-5-17(7-20,27-12)14(13)16(18)23/h2-6,12-14,20H,7H2,1H3/t12-,13+,14-,17+/m1/s1
InChIKeyXFWQJMJWZUTCDS-OEUWWYETSA-N
MW374.31 g/mol
LogP0.33
Rot. Bonds4

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

[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate (PubChem CID 126066101) has the molecular formula C17H14N2O8 and a molecular weight of 374.31 g/mol. Its IUPAC name is [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
PubChem CID126066101
Molecular FormulaC17H14N2O8
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Name[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CO)(O4)[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O8/c1-8(21)26-11-3-2-9(6-10(11)19(24)25)18-15(22)13-12-4-5-17(7-20,27-12)14(13)16(18)23/h2-6,12-14,20H,7H2,1H3/t12-,13+,14-,17+/m1/s1
InChIKeyXFWQJMJWZUTCDS-OEUWWYETSA-N
XLogP0.33
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(3aS,4R,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
CID 126048856
[3-[(3aS,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98593239
[3-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 39358435
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
(3aR,4S,7R,7aR)-2-(4-acetylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6542555
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 23307006
[4-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
CID 99720744
methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 11903882
methyl 4-[(3aS,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 23375127

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate (CID 126066101) is [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CO)(O4)[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate?
The InChIKey is XFWQJMJWZUTCDS-OEUWWYETSA-N. The full InChI is InChI=1S/C17H14N2O8/c1-8(21)26-11-3-2-9(6-10(11)19(24)25)18-15(22)13-12-4-5-17(7-20,27-12)14(13)16(18)23/h2-6,12-14,20H,7H2,1H3/t12-,13+,14-,17+/m1/s1.
What are the key properties of [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate?
[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate has a molecular weight of 374.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate is sourced from PubChem (CID 126066101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).