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

C20H18Br2N2O7 — CID 124628549

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

[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 124628549) has the molecular formula C20H18Br2N2O7 and a molecular weight of 558.18 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
• PubChem CID: 124628549
• Molecular Formula: C20H18Br2N2O7
• Molecular Weight: 558.18 g/mol
• Exact Mass: 555.95
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
• SMILES: O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H18Br2N2O7/c21-17-11-7-12(18(17)22)16-15(11)19(27)23(20(16)28)5-4-14(26)31-8-13(25)9-2-1-3-10(6-9)24(29)30/h1-3,6,11-12,15-18H,4-5,7-8H2/t11-,12-,15-,16-,17+,18+/m1/s1
• InChIKey: QDZVRYZXQJLZSI-YULKNUEKSA-N
• XLogP: 2.49
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.18
LogP ≤ 5	2.49
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] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 124628549) is [2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

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

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is QDZVRYZXQJLZSI-YULKNUEKSA-N. The full InChI is InChI=1S/C20H18Br2N2O7/c21-17-11-7-12(18(17)22)16-15(11)19(27)23(20(16)28)5-4-14(26)31-8-13(25)9-2-1-3-10(6-9)24(29)30/h1-3,6,11-12,15-18H,4-5,7-8H2/t11-,12-,15-,16-,17+,18+/m1/s1.

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

[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 558.18 g/mol, XLogP of 2.49, 7 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] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 124628549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).