(1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H22BrN3O6 — CID 126040312

About (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126040312) has the molecular formula C25H22BrN3O6 and a molecular weight of 540.37 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126040312
• Molecular Formula: C25H22BrN3O6
• Molecular Weight: 540.37 g/mol
• Exact Mass: 539.07
• IUPAC Name: (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: CCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H22BrN3O6/c1-2-34-20-10-15(9-19(26)23(20)35-13-14-3-7-18(8-4-14)29(32)33)12-27-28-24(30)21-16-5-6-17(11-16)22(21)25(28)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3/b27-12-/t16-,17-,21+,22+/m0/s1
• InChIKey: FZSUHVNEXFEIPP-AULXQBMGSA-N
• XLogP: 4.48
• TPSA: 111.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.37
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
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 (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126040312) is (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is FZSUHVNEXFEIPP-AULXQBMGSA-N. The full InChI is InChI=1S/C25H22BrN3O6/c1-2-34-20-10-15(9-19(26)23(20)35-13-14-3-7-18(8-4-14)29(32)33)12-27-28-24(30)21-16-5-6-17(11-16)22(21)25(28)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3/b27-12-/t16-,17-,21+,22+/m0/s1.

What are the key properties of (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 540.37 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126040312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).