N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide

C6H9NO6 — CID 86182346

IUPACN,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide
SMILESCOC(=O)C(C(=O)OC)=[N+]([O-])OC
InChIInChI=1S/C6H9NO6/c1-11-5(8)4(6(9)12-2)7(10)13-3/h1-3H3
InChIKeyFCYGJVTVOZDION-UHFFFAOYSA-N
MW191.14 g/mol
LogP-1.15
Rot. Bonds3

About N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide

N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide (PubChem CID 86182346) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide.

Molecular Properties

Compound NameN,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide
PubChem CID86182346
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC NameN,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide
SMILESCOC(=O)C(C(=O)OC)=[N+]([O-])OC
InChIInChI=1S/C6H9NO6/c1-11-5(8)4(6(9)12-2)7(10)13-3/h1-3H3
InChIKeyFCYGJVTVOZDION-UHFFFAOYSA-N
XLogP-1.15
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide?
The IUPAC name of N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide (CID 86182346) is N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide.
What is the SMILES notation for N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide?
The canonical SMILES for N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide is COC(=O)C(C(=O)OC)=[N+]([O-])OC.
What is the InChIKey of N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide?
The InChIKey is FCYGJVTVOZDION-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6/c1-11-5(8)4(6(9)12-2)7(10)13-3/h1-3H3.
What are the key properties of N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide?
N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide has a molecular weight of 191.14 g/mol, XLogP of -1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide is sourced from PubChem (CID 86182346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).