(1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H18Br2N4O6 — CID 126408911

About (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126408911) has the molecular formula C23H18Br2N4O6 and a molecular weight of 606.23 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126408911
• Molecular Formula: C23H18Br2N4O6
• Molecular Weight: 606.23 g/mol
• Exact Mass: 603.96
• IUPAC Name: (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C23H18Br2N4O6/c1-2-34-15-8-13(9-27-28-22(30)17-11-3-4-12(7-11)18(17)23(28)31)19(24)20(25)21(15)35-16-6-5-14(10-26-16)29(32)33/h3-6,8-12,17-18H,2,7H2,1H3/t11-,12-,17-,18+/m0/s1
• InChIKey: CUPPUPNYWAXWLV-GNTOHDJUSA-N
• XLogP: 4.85
• TPSA: 124.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.23
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126408911) is (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is CUPPUPNYWAXWLV-GNTOHDJUSA-N. The full InChI is InChI=1S/C23H18Br2N4O6/c1-2-34-15-8-13(9-27-28-22(30)17-11-3-4-12(7-11)18(17)23(28)31)19(24)20(25)21(15)35-16-6-5-14(10-26-16)29(32)33/h3-6,8-12,17-18H,2,7H2,1H3/t11-,12-,17-,18+/m0/s1.

What are the key properties of (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 606.23 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126408911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).