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

C16H13N3O5 — CID 99720983

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

(1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 99720983) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 99720983
• Molecular Formula: C16H13N3O5
• Molecular Weight: 327.30 g/mol
• Exact Mass: 327.09
• IUPAC Name: (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)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)N1/N=C\c1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C16H13N3O5/c20-15-13-8-2-3-9(11-5-10(8)11)14(13)16(21)18(15)17-6-7-1-4-12(24-7)19(22)23/h1-4,6,8-11,13-14H,5H2/b17-6-/t8-,9-,10-,11+,13-,14-/m1/s1
• InChIKey: VKYNYPBNPCWUIW-XHGIZJKFSA-N
• XLogP: 1.57
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.30
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 99720983) is (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

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

The canonical SMILES for (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)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)N1/N=C\c1ccc([N+](=O)[O-])o1.

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

The InChIKey is VKYNYPBNPCWUIW-XHGIZJKFSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-15-13-8-2-3-9(11-5-10(8)11)14(13)16(21)18(15)17-6-7-1-4-12(24-7)19(22)23/h1-4,6,8-11,13-14H,5H2/b17-6-/t8-,9-,10-,11+,13-,14-/m1/s1.

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

(1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 327.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R,8S,10R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 99720983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).