3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

C24H18BrN3O7 — CID 126414362

About 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126414362) has the molecular formula C24H18BrN3O7 and a molecular weight of 540.33 g/mol. Its IUPAC name is 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126414362
• Molecular Formula: C24H18BrN3O7
• Molecular Weight: 540.33 g/mol
• Exact Mass: 539.03
• IUPAC Name: 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(COc2c(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc(Br)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C24H18BrN3O7/c25-17-8-16(10-26-27-22(29)19-13-4-5-14(7-13)20(19)23(27)30)21(18(9-17)28(33)34)35-11-12-2-1-3-15(6-12)24(31)32/h1-6,8-10,13-14,19-20H,7,11H2,(H,31,32)/t13-,14-,19-,20+/m0/s1
• InChIKey: YFBZEOAHBSEDLZ-WZBLMQSHSA-N
• XLogP: 3.78
• TPSA: 139.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.33
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (CID 126414362) is 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc(Br)cc2[N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The InChIKey is YFBZEOAHBSEDLZ-WZBLMQSHSA-N. The full InChI is InChI=1S/C24H18BrN3O7/c25-17-8-16(10-26-27-22(29)19-13-4-5-14(7-13)20(19)23(27)30)21(18(9-17)28(33)34)35-11-12-2-1-3-15(6-12)24(31)32/h1-6,8-10,13-14,19-20H,7,11H2,(H,31,32)/t13-,14-,19-,20+/m0/s1.

What are the key properties of 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 540.33 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126414362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).