N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide

C7H13NO3 — CID 135060618

IUPACN-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
SMILESCOC(=O)C/[N+]([O-])=C/C(C)C
InChIInChI=1S/C7H13NO3/c1-6(2)4-8(10)5-7(9)11-3/h4,6H,5H2,1-3H3/b8-4-
InChIKeyQXDGAVPLTUEZHC-YWEYNIOJSA-N
MW159.18 g/mol
LogP0.40
Rot. Bonds3

About N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide

N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide (PubChem CID 135060618) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide.

Molecular Properties

Compound NameN-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
PubChem CID135060618
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC NameN-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
SMILESCOC(=O)C/[N+]([O-])=C/C(C)C
InChIInChI=1S/C7H13NO3/c1-6(2)4-8(10)5-7(9)11-3/h4,6H,5H2,1-3H3/b8-4-
InChIKeyQXDGAVPLTUEZHC-YWEYNIOJSA-N
XLogP0.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.40
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)-2,2-dimethylpropan-1-imine oxide
CID 134997260
methyl (E,5R)-5-nitrohex-3-enoate
CID 10725880
N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide
CID 134882374
methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl 5-nitrohex-3-ynoate
CID 121272473
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
methyl 2-(2-methylpropylamino)acetate
CID 22175789
dimethyl 4-nitro-4-propan-2-ylheptanedioate
CID 121016215
methyl 3,4-dimethylpentanoate
CID 554058
methyl 2-(3-methylbutylideneamino)acetate
CID 87096444
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide
CID 177452239

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide?
The IUPAC name of N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide (CID 135060618) is N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide.
What is the SMILES notation for N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide?
The canonical SMILES for N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide is COC(=O)C/[N+]([O-])=C/C(C)C.
What is the InChIKey of N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide?
The InChIKey is QXDGAVPLTUEZHC-YWEYNIOJSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(2)4-8(10)5-7(9)11-3/h4,6H,5H2,1-3H3/b8-4-.
What are the key properties of N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide?
N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide has a molecular weight of 159.18 g/mol, XLogP of 0.40, 3 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-methylpropan-1-imine oxide is sourced from PubChem (CID 135060618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).