N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide

C5H9NO4 — CID 134882374

IUPACN-hydroxy-4-methoxy-4-oxobutan-1-imine oxide
SMILESCOC(=O)CC/C=[N+](\[O-])O
InChIInChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyJLVLBMNTCRCSOY-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.09
Rot. Bonds3

About N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide

N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide (PubChem CID 134882374) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide.

Molecular Properties

Compound NameN-hydroxy-4-methoxy-4-oxobutan-1-imine oxide
PubChem CID134882374
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC NameN-hydroxy-4-methoxy-4-oxobutan-1-imine oxide
SMILESCOC(=O)CC/C=[N+](\[O-])O
InChIInChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyJLVLBMNTCRCSOY-UHFFFAOYSA-N
XLogP-0.09
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (E)-5-nitropent-4-enoate
CID 135012447
methyl 5-methylhex-4-enoate
CID 10909672
methyl (Z)-oct-4-enoate
CID 5352774
methyl 5-bromohex-4-enoate
CID 85272039
methyl (E)-5-chlorohex-4-enoate
CID 88721465
methyl (Z)-6-nitrooct-6-enoate
CID 6433079
4-methoxy-4-oxobutanoate
CID 6930703
dimethyl 6,7-dioxododecanedioate
CID 71343651
N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
CID 135060618
methyl hepta-4,6-dienoate
CID 53405107
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide?
The IUPAC name of N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide (CID 134882374) is N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide.
What is the SMILES notation for N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide?
The canonical SMILES for N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide is COC(=O)CC/C=[N+](\[O-])O.
What is the InChIKey of N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide?
The InChIKey is JLVLBMNTCRCSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide?
N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide has a molecular weight of 147.13 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide is sourced from PubChem (CID 134882374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).