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

C18H14N4O6 — CID 126044737

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

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 126044737) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 126044737
• Molecular Formula: C18H14N4O6
• Molecular Weight: 382.33 g/mol
• Exact Mass: 382.09
• IUPAC Name: (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)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\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C18H14N4O6/c23-17-15-11-1-2-12(14-6-13(11)14)16(15)18(24)20(17)19-7-8-3-9(21(25)26)5-10(4-8)22(27)28/h1-5,7,11-16H,6H2/b19-7-/t11-,12-,13-,14-,15+,16+/m0/s1
• InChIKey: FEHKZRPFQIVTPM-VQVYUXSPSA-N
• XLogP: 1.89
• TPSA: 136.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.33
LogP ≤ 5	1.89
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 (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 126044737) is (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)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,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)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\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

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

The InChIKey is FEHKZRPFQIVTPM-VQVYUXSPSA-N. The full InChI is InChI=1S/C18H14N4O6/c23-17-15-11-1-2-12(14-6-13(11)14)16(15)18(24)20(17)19-7-8-3-9(21(25)26)5-10(4-8)22(27)28/h1-5,7,11-16H,6H2/b19-7-/t11-,12-,13-,14-,15+,16+/m0/s1.

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

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 382.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 126044737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).