1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide

C6H9NO5 — CID 547985

IUPAC1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
SMILESCOC(=O)C(C(=O)OC)=[N+](C)[O-]
InChIInChI=1S/C6H9NO5/c1-7(10)4(5(8)11-2)6(9)12-3/h1-3H3
InChIKeyJFROQVXSMFEIBD-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.09
Rot. Bonds2

About 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide

1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide (PubChem CID 547985) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide.

Molecular Properties

Compound Name1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
PubChem CID547985
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
SMILESCOC(=O)C(C(=O)OC)=[N+](C)[O-]
InChIInChI=1S/C6H9NO5/c1-7(10)4(5(8)11-2)6(9)12-3/h1-3H3
InChIKeyJFROQVXSMFEIBD-UHFFFAOYSA-N
XLogP-1.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
The IUPAC name of 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide (CID 547985) is 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide.
What is the SMILES notation for 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
The canonical SMILES for 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide is COC(=O)C(C(=O)OC)=[N+](C)[O-].
What is the InChIKey of 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
The InChIKey is JFROQVXSMFEIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-7(10)4(5(8)11-2)6(9)12-3/h1-3H3.
What are the key properties of 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide has a molecular weight of 175.14 g/mol, XLogP of -1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-N-methyl-1,3-dioxopropan-2-imine oxide is sourced from PubChem (CID 547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).