1-methoxy-N-methyl-1-oxopropan-2-imine oxide

C5H9NO3 — CID 11116100

IUPAC1-methoxy-N-methyl-1-oxopropan-2-imine oxide
SMILESCOC(=O)/C(C)=[N+](/C)[O-]
InChIInChI=1S/C5H9NO3/c1-4(6(2)8)5(7)9-3/h1-3H3/b6-4-
InChIKeyMEZRXJCIHQGCLX-XQRVVYSFSA-N
MW131.13 g/mol
LogP-0.24
Rot. Bonds1

About 1-methoxy-N-methyl-1-oxopropan-2-imine oxide

1-methoxy-N-methyl-1-oxopropan-2-imine oxide (PubChem CID 11116100) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 1-methoxy-N-methyl-1-oxopropan-2-imine oxide.

Molecular Properties

Compound Name1-methoxy-N-methyl-1-oxopropan-2-imine oxide
PubChem CID11116100
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name1-methoxy-N-methyl-1-oxopropan-2-imine oxide
SMILESCOC(=O)/C(C)=[N+](/C)[O-]
InChIInChI=1S/C5H9NO3/c1-4(6(2)8)5(7)9-3/h1-3H3/b6-4-
InChIKeyMEZRXJCIHQGCLX-XQRVVYSFSA-N
XLogP-0.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.24
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

Methyl 2-(hydroxyimino)propanoate
CID 9602163
Methyl 2-hydroxyiminopropanoate
CID 71435832
4-Methyl-5-oxazolone
CID 85557692
fluoromethyl (2E)-2-methoxyiminopropanoate
CID 89098176
methyl (2E)-2-(fluoromethoxyimino)propanoate
CID 89098178
Propanoic acid, 2-(methoxyimino)-, methyl ester
CID 9602966
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide
CID 134985782
2-(Methoxyimino)propionic acid methyl ester
CID 582954
methyl (2Z)-2-methoxyiminopropanoate
CID 5371809
methyl (2Z)-2-hydroxyiminopropanoate
CID 6399432
ethyl (2E)-2-methoxyiminopropanoate
CID 10419315

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-methyl-1-oxopropan-2-imine oxide?
The IUPAC name of 1-methoxy-N-methyl-1-oxopropan-2-imine oxide (CID 11116100) is 1-methoxy-N-methyl-1-oxopropan-2-imine oxide.
What is the SMILES notation for 1-methoxy-N-methyl-1-oxopropan-2-imine oxide?
The canonical SMILES for 1-methoxy-N-methyl-1-oxopropan-2-imine oxide is COC(=O)/C(C)=[N+](/C)[O-].
What is the InChIKey of 1-methoxy-N-methyl-1-oxopropan-2-imine oxide?
The InChIKey is MEZRXJCIHQGCLX-XQRVVYSFSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(6(2)8)5(7)9-3/h1-3H3/b6-4-.
What are the key properties of 1-methoxy-N-methyl-1-oxopropan-2-imine oxide?
1-methoxy-N-methyl-1-oxopropan-2-imine oxide has a molecular weight of 131.13 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-methyl-1-oxopropan-2-imine oxide is sourced from PubChem (CID 11116100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).