N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide

C9H15NO5 — CID 134985693

IUPACN-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
SMILESCOC(=O)C(C(=O)OC)=[N+]([O-])C(C)(C)C
InChIInChI=1S/C9H15NO5/c1-9(2,3)10(13)6(7(11)14-4)8(12)15-5/h1-5H3
InChIKeyFYHGPKQOZUBVSP-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.08
Rot. Bonds2

About N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide

N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide (PubChem CID 134985693) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide.

Molecular Properties

Compound NameN-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
PubChem CID134985693
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC NameN-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
SMILESCOC(=O)C(C(=O)OC)=[N+]([O-])C(C)(C)C
InChIInChI=1S/C9H15NO5/c1-9(2,3)10(13)6(7(11)14-4)8(12)15-5/h1-5H3
InChIKeyFYHGPKQOZUBVSP-UHFFFAOYSA-N
XLogP0.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.08
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

N-methyl c,c-bis(methoxycarbonyl)nitrone
CID 547985
Dimethyl t-butyliminomalonate
CID 13092878
N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide
CID 134985782
1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
CID 535487
N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
CID 582103
Dimethyl 2-acetyloxyiminopropanedioate
CID 10262284
Dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate
CID 12592318

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
The IUPAC name of N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide (CID 134985693) is N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide.
What is the SMILES notation for N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
The canonical SMILES for N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide is COC(=O)C(C(=O)OC)=[N+]([O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
The InChIKey is FYHGPKQOZUBVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2,3)10(13)6(7(11)14-4)8(12)15-5/h1-5H3.
What are the key properties of N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide?
N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide has a molecular weight of 217.22 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide is sourced from PubChem (CID 134985693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).