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

C7H11NO5 — CID 582103

IUPACN-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
SMILESCC[N+]([O-])=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4-8(11)5(6(9)12-2)7(10)13-3/h4H2,1-3H3
InChIKeyGHIOYBKBDRIQPA-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.70
Rot. Bonds3

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

N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide (PubChem CID 582103) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide.

Molecular Properties

Compound NameN-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
PubChem CID582103
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC NameN-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
SMILESCC[N+]([O-])=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4-8(11)5(6(9)12-2)7(10)13-3/h4H2,1-3H3
InChIKeyGHIOYBKBDRIQPA-UHFFFAOYSA-N
XLogP-0.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.70
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
The IUPAC name of N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide (CID 582103) is N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide.
What is the SMILES notation for N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
The canonical SMILES for N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide is CC[N+]([O-])=C(C(=O)OC)C(=O)OC.
What is the InChIKey of N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
The InChIKey is GHIOYBKBDRIQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4-8(11)5(6(9)12-2)7(10)13-3/h4H2,1-3H3.
What are the key properties of N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide has a molecular weight of 189.17 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide is sourced from PubChem (CID 582103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).