6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one

C11H14NO7P — CID 143320766

About 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one

6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one (PubChem CID 143320766) has the molecular formula C11H14NO7P and a molecular weight of 303.21 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one
• PubChem CID: 143320766
• Molecular Formula: C11H14NO7P
• Molecular Weight: 303.21 g/mol
• Exact Mass: 303.05
• IUPAC Name: 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one
• SMILES: COOP1(=O)ONC(C)(C)C(=O)Oc2ccc(cc2)O1
• InChI: InChI=1S/C11H14NO7P/c1-11(2)10(13)16-8-4-6-9(7-5-8)17-20(14,18-12-11)19-15-3/h4-7,12H,1-3H3
• InChIKey: JGOVEOXUXZGVSG-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.21
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one?

The IUPAC name of 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one (CID 143320766) is 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one.

What is the SMILES notation for 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one?

The canonical SMILES for 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one is COOP1(=O)ONC(C)(C)C(=O)Oc2ccc(cc2)O1.

What is the InChIKey of 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one?

The InChIKey is JGOVEOXUXZGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO7P/c1-11(2)10(13)16-8-4-6-9(7-5-8)17-20(14,18-12-11)19-15-3/h4-7,12H,1-3H3.

What are the key properties of 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one?

6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one has a molecular weight of 303.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-methylperoxy-3-oxo-2,4,8-trioxa-5-aza-3λ5-phosphabicyclo[7.2.2]trideca-1(11),9,12-trien-7-one is sourced from PubChem (CID 143320766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).