(1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H18ClN3O5 — CID 126413857

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

(1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126413857) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126413857
• Molecular Formula: C23H18ClN3O5
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.09
• IUPAC Name: (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1Cl)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C23H18ClN3O5/c24-17-6-2-1-4-16(17)12-32-21-15(5-3-7-18(21)27(30)31)11-25-26-22(28)19-13-8-9-14(10-13)20(19)23(26)29/h1-9,11,13-14,19-20H,10,12H2/t13-,14-,19-,20+/m0/s1
• InChIKey: VVKGZINYKFIRIS-WZBLMQSHSA-N
• XLogP: 3.97
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	3.97
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,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126413857) is (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

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

The canonical SMILES for (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1Cl)[C@H]1C=C[C@H]2C1.

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

The InChIKey is VVKGZINYKFIRIS-WZBLMQSHSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c24-17-6-2-1-4-16(17)12-32-21-15(5-3-7-18(21)27(30)31)11-25-26-22(28)19-13-8-9-14(10-13)20(19)23(26)29/h1-9,11,13-14,19-20H,10,12H2/t13-,14-,19-,20+/m0/s1.

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

(1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 451.87 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126413857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).