[2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C31H22N2O9 — CID 98319698

About [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

[2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98319698) has the molecular formula C31H22N2O9 and a molecular weight of 566.52 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 98319698
• Molecular Formula: C31H22N2O9
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.13
• IUPAC Name: [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: O=C(OCC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
• InChI: InChI=1S/C31H22N2O9/c34-24(23-3-1-2-4-25(23)42-31(38)18-9-13-22(14-10-18)33(39)40)16-41-30(37)17-7-11-21(12-8-17)32-28(35)26-19-5-6-20(15-19)27(26)29(32)36/h1-14,19-20,26-27H,15-16H2/t19-,20-,26-,27+/m0/s1
• InChIKey: JPUGPPNVVZBAHA-LQBPYSJUSA-N
• XLogP: 4.17
• TPSA: 150.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The IUPAC name of [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98319698) is [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

What is the SMILES notation for [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The canonical SMILES for [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is O=C(OCC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.

What is the InChIKey of [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The InChIKey is JPUGPPNVVZBAHA-LQBPYSJUSA-N. The full InChI is InChI=1S/C31H22N2O9/c34-24(23-3-1-2-4-25(23)42-31(38)18-9-13-22(14-10-18)33(39)40)16-41-30(37)17-7-11-21(12-8-17)32-28(35)26-19-5-6-20(15-19)27(26)29(32)36/h1-14,19-20,26-27H,15-16H2/t19-,20-,26-,27+/m0/s1.

What are the key properties of [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

[2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 566.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98319698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).