N-methyl-2-oxobutan-1-imine oxide

C5H9NO2 — CID 139632428

IUPACN-methyl-2-oxobutan-1-imine oxide
SMILESCCC(=O)C=[N+](C)[O-]
InChIInChI=1S/C5H9NO2/c1-3-5(7)4-6(2)8/h4H,3H2,1-2H3
InChIKeyYGOWNAMOHDZYEB-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.18
Rot. Bonds2

About N-methyl-2-oxobutan-1-imine oxide

N-methyl-2-oxobutan-1-imine oxide (PubChem CID 139632428) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is N-methyl-2-oxobutan-1-imine oxide.

Molecular Properties

Compound NameN-methyl-2-oxobutan-1-imine oxide
PubChem CID139632428
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC NameN-methyl-2-oxobutan-1-imine oxide
SMILESCCC(=O)C=[N+](C)[O-]
InChIInChI=1S/C5H9NO2/c1-3-5(7)4-6(2)8/h4H,3H2,1-2H3
InChIKeyYGOWNAMOHDZYEB-UHFFFAOYSA-N
XLogP0.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Butanal, 2-oxo-, 1-oxime
CID 9570538
2-Oxobutanal 1-oxime
CID 6399233
Pentanal, 2-oxo-, 1-oxime
CID 9554225
(1Z)-1-hydroxyiminopentan-2-one
CID 6445871
(4E)-4-hydroxyiminobutan-2-one
CID 20193310
4-Ethyliminobutan-2-one
CID 409579
1-Hydroxyiminopentan-2-one
CID 6410471
(1Z)-1-hydroxyiminobutan-2-one
CID 6434183
1-Methyliminopentane-2,4-dione
CID 18716504
4-Methyliminobutan-2-one
CID 19437467
(1E)-1-hydroxyiminopentan-3-one
CID 21832271
1-Methanidyliminopropan-2-one;2-oxopropylideneazanide;tungsten(2+)
CID 22986874

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxobutan-1-imine oxide?
The IUPAC name of N-methyl-2-oxobutan-1-imine oxide (CID 139632428) is N-methyl-2-oxobutan-1-imine oxide.
What is the SMILES notation for N-methyl-2-oxobutan-1-imine oxide?
The canonical SMILES for N-methyl-2-oxobutan-1-imine oxide is CCC(=O)C=[N+](C)[O-].
What is the InChIKey of N-methyl-2-oxobutan-1-imine oxide?
The InChIKey is YGOWNAMOHDZYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-5(7)4-6(2)8/h4H,3H2,1-2H3.
What are the key properties of N-methyl-2-oxobutan-1-imine oxide?
N-methyl-2-oxobutan-1-imine oxide has a molecular weight of 115.13 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxobutan-1-imine oxide is sourced from PubChem (CID 139632428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).