4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H15N5O7 — CID 3940205

About 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3940205) has the molecular formula C21H15N5O7 and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 3940205
• Molecular Formula: C21H15N5O7
• Molecular Weight: 449.38 g/mol
• Exact Mass: 449.10
• IUPAC Name: 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C21H15N5O7/c27-20-18-11-1-2-12(7-11)19(18)21(28)24(20)23-9-13-8-14(25(29)30)3-5-16(13)33-17-6-4-15(10-22-17)26(31)32/h1-6,8-12,18-19H,7H2
• InChIKey: MYKXTRKOHNLVGD-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 158.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	2.83
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 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3940205) is 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is MYKXTRKOHNLVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O7/c27-20-18-11-1-2-12(7-11)19(18)21(28)24(20)23-9-13-8-14(25(29)30)3-5-16(13)33-17-6-4-15(10-22-17)26(31)32/h1-6,8-12,18-19H,7H2.

What are the key properties of 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 449.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3940205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).