ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate

C7H11N3O4 — CID 10845739

IUPACethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
SMILESCCOC(=O)C(=O)/C(C)=N/NC(N)=O
InChIInChI=1S/C7H11N3O4/c1-3-14-6(12)5(11)4(2)9-10-7(8)13/h3H2,1-2H3,(H3,8,10,13)/b9-4+
InChIKeyGLXAZYHERNYMIU-RUDMXATFSA-N
MW201.18 g/mol
LogP-0.84
Rot. Bonds4

About ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate

ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate (PubChem CID 10845739) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
PubChem CID10845739
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Nameethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
SMILESCCOC(=O)C(=O)/C(C)=N/NC(N)=O
InChIInChI=1S/C7H11N3O4/c1-3-14-6(12)5(11)4(2)9-10-7(8)13/h3H2,1-2H3,(H3,8,10,13)/b9-4+
InChIKeyGLXAZYHERNYMIU-RUDMXATFSA-N
XLogP-0.84
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
ethyl 3-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoate
CID 87585640
(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
(3-hydroxyiminobutan-2-ylideneamino)urea
CID 137209965
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
(1-aminoethylideneamino)urea
CID 85436939
ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate
CID 56600246
ethyl 2-hydroxyiminopropanoate
CID 6399798
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate
CID 11323884

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate?
The IUPAC name of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate (CID 10845739) is ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate.
What is the SMILES notation for ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate?
The canonical SMILES for ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate is CCOC(=O)C(=O)/C(C)=N/NC(N)=O.
What is the InChIKey of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate?
The InChIKey is GLXAZYHERNYMIU-RUDMXATFSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-3-14-6(12)5(11)4(2)9-10-7(8)13/h3H2,1-2H3,(H3,8,10,13)/b9-4+.
What are the key properties of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate?
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate has a molecular weight of 201.18 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate is sourced from PubChem (CID 10845739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).