N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide

C8H15NO3 — CID 134997260

IUPACN-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide
SMILESCOC(=O)C/[N+]([O-])=C/C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-8(2,3)6-9(11)5-7(10)12-4/h6H,5H2,1-4H3/b9-6-
InChIKeyGUTKKSYIDCYQRN-TWGQIWQCSA-N
MW173.21 g/mol
LogP0.79
Rot. Bonds2

About N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide

N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide (PubChem CID 134997260) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide.

Molecular Properties

Compound NameN-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide
PubChem CID134997260
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide
SMILESCOC(=O)C/[N+]([O-])=C/C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-8(2,3)6-9(11)5-7(10)12-4/h6H,5H2,1-4H3/b9-6-
InChIKeyGUTKKSYIDCYQRN-TWGQIWQCSA-N
XLogP0.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
CID 135060618
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
methyl 3,3-dimethylpentanoate
CID 3757207
methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate
CID 10420898
N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide
CID 134882374
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-methyl-3-nitrosobutanoate
CID 552574
methyl 2-[bis(2,2-dinitropropyl)amino]acetate
CID 23314308
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
CID 150228781

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide?
The IUPAC name of N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide (CID 134997260) is N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide.
What is the SMILES notation for N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide?
The canonical SMILES for N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide is COC(=O)C/[N+]([O-])=C/C(C)(C)C.
What is the InChIKey of N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide?
The InChIKey is GUTKKSYIDCYQRN-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)6-9(11)5-7(10)12-4/h6H,5H2,1-4H3/b9-6-.
What are the key properties of N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide?
N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide has a molecular weight of 173.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-oxoethyl)-2,2-dimethylpropan-1-imine oxide is sourced from PubChem (CID 134997260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).