(1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C18H14BrN3O5 — CID 137037123

About (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 137037123) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 137037123
• Molecular Formula: C18H14BrN3O5
• Molecular Weight: 432.23 g/mol
• Exact Mass: 431.01
• IUPAC Name: (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C18H14BrN3O5/c19-8-3-7(16(23)13(4-8)22(26)27)6-20-21-17(24)14-9-1-2-10(12-5-11(9)12)15(14)18(21)25/h1-4,6,9-12,14-15,23H,5H2/t9-,10-,11-,12+,14+,15+/m0/s1
• InChIKey: UYRAFOGMMRAYLI-WKKWAXIPSA-N
• XLogP: 2.45
• TPSA: 113.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.23
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 137037123) is (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

What is the SMILES notation for (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O.

What is the InChIKey of (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is UYRAFOGMMRAYLI-WKKWAXIPSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c19-8-3-7(16(23)13(4-8)22(26)27)6-20-21-17(24)14-9-1-2-10(12-5-11(9)12)15(14)18(21)25/h1-4,6,9-12,14-15,23H,5H2/t9-,10-,11-,12+,14+,15+/m0/s1.

What are the key properties of (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

(1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 432.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 137037123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).