[2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C23H18Br2N2O7 — CID 6566634

About [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 6566634) has the molecular formula C23H18Br2N2O7 and a molecular weight of 594.21 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 6566634
• Molecular Formula: C23H18Br2N2O7
• Molecular Weight: 594.21 g/mol
• Exact Mass: 591.95
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H18Br2N2O7/c24-17-9-15-16(10-18(17)25)22(30)26(21(15)29)19-7-2-1-6-14(19)23(31)34-11-20(28)12-4-3-5-13(8-12)27(32)33/h1-8,15-18H,9-11H2/t15-,16-,17-,18+/m0/s1
• InChIKey: HNLNAKIIIWOODI-XLAORIBOSA-N
• XLogP: 4.06
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.21
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 6566634) is [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is HNLNAKIIIWOODI-XLAORIBOSA-N. The full InChI is InChI=1S/C23H18Br2N2O7/c24-17-9-15-16(10-18(17)25)22(30)26(21(15)29)19-7-2-1-6-14(19)23(31)34-11-20(28)12-4-3-5-13(8-12)27(32)33/h1-8,15-18H,9-11H2/t15-,16-,17-,18+/m0/s1.

What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

[2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 594.21 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 6566634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).