methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate

C20H19N3O8 — CID 4268745

About methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate

methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate (PubChem CID 4268745) has the molecular formula C20H19N3O8 and a molecular weight of 429.39 g/mol. Its IUPAC name is methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate
• PubChem CID: 4268745
• Molecular Formula: C20H19N3O8
• Molecular Weight: 429.39 g/mol
• Exact Mass: 429.12
• IUPAC Name: methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate
• SMILES: COC(=O)COc1c(OC)cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H19N3O8/c1-29-14-6-10(5-13(23(27)28)18(14)31-9-15(24)30-2)8-21-22-19(25)16-11-3-4-12(7-11)17(16)20(22)26/h3-6,8,11-12,16-17H,7,9H2,1-2H3
• InChIKey: SSLYCZVWIPVECA-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 137.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.39
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate (CID 4268745) is methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate is COC(=O)COc1c(OC)cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate?

The InChIKey is SSLYCZVWIPVECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O8/c1-29-14-6-10(5-13(23(27)28)18(14)31-9-15(24)30-2)8-21-22-19(25)16-11-3-4-12(7-11)17(16)20(22)26/h3-6,8,11-12,16-17H,7,9H2,1-2H3.

What are the key properties of methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate?

methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate has a molecular weight of 429.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate is sourced from PubChem (CID 4268745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).