2-(iminoazaniumylidenemethyl)-3-oxobutanoate

C5H6N2O3 — CID 87924230

IUPAC2-(iminoazaniumylidenemethyl)-3-oxobutanoate
SMILESCC(=O)C(C=[N+]=N)C(=O)[O-]
InChIInChI=1S/C5H6N2O3/c1-3(8)4(2-7-6)5(9)10/h2,4,6H,1H3
InChIKeyLZXQPECIFIRCPU-UHFFFAOYSA-N
MW142.11 g/mol
LogP-1.75
Rot. Bonds3

About 2-(iminoazaniumylidenemethyl)-3-oxobutanoate

2-(iminoazaniumylidenemethyl)-3-oxobutanoate (PubChem CID 87924230) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2-(iminoazaniumylidenemethyl)-3-oxobutanoate.

Molecular Properties

Compound Name2-(iminoazaniumylidenemethyl)-3-oxobutanoate
PubChem CID87924230
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name2-(iminoazaniumylidenemethyl)-3-oxobutanoate
SMILESCC(=O)C(C=[N+]=N)C(=O)[O-]
InChIInChI=1S/C5H6N2O3/c1-3(8)4(2-7-6)5(9)10/h2,4,6H,1H3
InChIKeyLZXQPECIFIRCPU-UHFFFAOYSA-N
XLogP-1.75
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

bis(2-acetyl-3-oxobutanoate);palladium(2+)
CID 22743604
2-acetyl-3-oxobutanal;rhodium
CID 175459599
copper(1+);acetate;hydroiodide
CID 175324821
thallium(1+);acetate;hydroiodide
CID 22996234
sodium 2-methyl-3-oxobutanoate
CID 23705742
3-(methyliminomethyl)pentane-2,4-dione
CID 7156894
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
phosphanylphosphanium acetate
CID 162334335
2-(hydroxyiminomethyl)-3-oxobutanamide
CID 88515780
2-formyl-3-oxobutanamide
CID 45085336
2-acetyl-3-hydroxybutanoate
CID 20540446
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793

Frequently Asked Questions

What is the IUPAC name of 2-(iminoazaniumylidenemethyl)-3-oxobutanoate?
The IUPAC name of 2-(iminoazaniumylidenemethyl)-3-oxobutanoate (CID 87924230) is 2-(iminoazaniumylidenemethyl)-3-oxobutanoate.
What is the SMILES notation for 2-(iminoazaniumylidenemethyl)-3-oxobutanoate?
The canonical SMILES for 2-(iminoazaniumylidenemethyl)-3-oxobutanoate is CC(=O)C(C=[N+]=N)C(=O)[O-].
What is the InChIKey of 2-(iminoazaniumylidenemethyl)-3-oxobutanoate?
The InChIKey is LZXQPECIFIRCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-3(8)4(2-7-6)5(9)10/h2,4,6H,1H3.
What are the key properties of 2-(iminoazaniumylidenemethyl)-3-oxobutanoate?
2-(iminoazaniumylidenemethyl)-3-oxobutanoate has a molecular weight of 142.11 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iminoazaniumylidenemethyl)-3-oxobutanoate is sourced from PubChem (CID 87924230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).