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

C19H17N3O4 — CID 124722507

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

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124722507) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 124722507
• Molecular Formula: C19H17N3O4
• Molecular Weight: 351.36 g/mol
• Exact Mass: 351.12
• IUPAC Name: (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H17N3O4/c1-9-2-3-10(6-15(9)22(25)26)8-20-21-18(23)16-11-4-5-12(14-7-13(11)14)17(16)19(21)24/h2-6,8,11-14,16-17H,7H2,1H3/b20-8-/t11-,12-,13-,14-,16-,17+/m0/s1
• InChIKey: RLGVJTSLMWJIQA-VKSIUBAFSA-N
• XLogP: 2.29
• TPSA: 92.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.36
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124722507) is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-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,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is RLGVJTSLMWJIQA-VKSIUBAFSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-9-2-3-10(6-15(9)22(25)26)8-20-21-18(23)16-11-4-5-12(14-7-13(11)14)17(16)19(21)24/h2-6,8,11-14,16-17H,7H2,1H3/b20-8-/t11-,12-,13-,14-,16-,17+/m0/s1.

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

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 351.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124722507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).