[2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C24H18Br2N2O7 — CID 98173014

About [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98173014) has the molecular formula C24H18Br2N2O7 and a molecular weight of 606.22 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 98173014
• Molecular Formula: C24H18Br2N2O7
• Molecular Weight: 606.22 g/mol
• Exact Mass: 603.95
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18Br2N2O7/c25-20-14-9-15(21(20)26)19-18(14)22(30)27(23(19)31)16-7-2-1-6-13(16)24(32)35-10-17(29)11-4-3-5-12(8-11)28(33)34/h1-8,14-15,18-21H,9-10H2/t14-,15-,18-,19-,20+,21+/m1/s1
• InChIKey: DHQXNEIZIICWBM-KPIIRZJKSA-N
• XLogP: 3.92
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.22
LogP ≤ 5	3.92
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-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98173014) is [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The InChIKey is DHQXNEIZIICWBM-KPIIRZJKSA-N. The full InChI is InChI=1S/C24H18Br2N2O7/c25-20-14-9-15(21(20)26)19-18(14)22(30)27(23(19)31)16-7-2-1-6-13(16)24(32)35-10-17(29)11-4-3-5-12(8-11)28(33)34/h1-8,14-15,18-21H,9-10H2/t14-,15-,18-,19-,20+,21+/m1/s1.

What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

[2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 606.22 g/mol, XLogP of 3.92, 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-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98173014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).