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

C24H19N3O7 — CID 126412450

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

(1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126412450) has the molecular formula C24H19N3O7 and a molecular weight of 461.43 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126412450
• Molecular Formula: C24H19N3O7
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.12
• IUPAC Name: (1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-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-])c1OCc1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C24H19N3O7/c28-23-20-14-5-6-15(9-14)21(20)24(29)26(23)25-10-16-2-1-3-17(27(30)31)22(16)32-11-13-4-7-18-19(8-13)34-12-33-18/h1-8,10,14-15,20-21H,9,11-12H2/t14-,15-,20-,21+/m0/s1
• InChIKey: OVRDXIBZVCGSIZ-LATRNWQMSA-N
• XLogP: 3.04
• TPSA: 120.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126412450) is (1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-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-])c1OCc1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2C1.

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

The InChIKey is OVRDXIBZVCGSIZ-LATRNWQMSA-N. The full InChI is InChI=1S/C24H19N3O7/c28-23-20-14-5-6-15(9-14)21(20)24(29)26(23)25-10-16-2-1-3-17(27(30)31)22(16)32-11-13-4-7-18-19(8-13)34-12-33-18/h1-8,10,14-15,20-21H,9,11-12H2/t14-,15-,20-,21+/m0/s1.

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

(1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 461.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).