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

C8H13NO5 — CID 535487

IUPAC1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
SMILESCCOC(=O)C(C(=O)OCC)=[N+](C)[O-]
InChIInChI=1S/C8H13NO5/c1-4-13-7(10)6(9(3)12)8(11)14-5-2/h4-5H2,1-3H3
InChIKeyIYAWVEATHKNGEI-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.31
Rot. Bonds4

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

1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide (PubChem CID 535487) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide.

Molecular Properties

Compound Name1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
PubChem CID535487
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
SMILESCCOC(=O)C(C(=O)OCC)=[N+](C)[O-]
InChIInChI=1S/C8H13NO5/c1-4-13-7(10)6(9(3)12)8(11)14-5-2/h4-5H2,1-3H3
InChIKeyIYAWVEATHKNGEI-UHFFFAOYSA-N
XLogP-0.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.31
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'}

Analyze 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl (hydroxyimino)malonate
CID 6399380
Diethyl 2-(2,2,2-trifluoroethylimino)propanedioate
CID 132532635
Diethyl 2-(methoxyimino)malonate
CID 533643
N-methyl c,c-bis(methoxycarbonyl)nitrone
CID 547985
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108
Propanedioic acid, (methoxyimino)-, ethyl methyl ester, (Z)-
CID 533617
Propanedioic acid, (acetylimino)-, diethyl ester
CID 11287368
Diethyl [(ethoxycarbonyl)imino]propanedioate
CID 13258559
4-Ethoxycarbonyl-2-methyloxazol-5-one
CID 129709475
Dimethyl ethyliminomalonate
CID 129794131
N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
CID 134985693
Bis-(ethoxycarbonyl)methoxymethyloxyiminomethane
CID 542149

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
The IUPAC name of 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide (CID 535487) is 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide.
What is the SMILES notation for 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
The canonical SMILES for 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide is CCOC(=O)C(C(=O)OCC)=[N+](C)[O-].
What is the InChIKey of 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
The InChIKey is IYAWVEATHKNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4-13-7(10)6(9(3)12)8(11)14-5-2/h4-5H2,1-3H3.
What are the key properties of 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide?
1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide has a molecular weight of 203.19 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide is sourced from PubChem (CID 535487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).