azanium 4-amino-3-methyl-4-oxobut-2-enoate

C5H10N2O3 — CID 57371237

IUPACazanium 4-amino-3-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)[O-])C(N)=O.[NH4+]
InChIInChI=1S/C5H7NO3.H3N/c1-3(5(6)9)2-4(7)8;/h2H,1H3,(H2,6,9)(H,7,8);1H3
InChIKeyOROFMXFNPSIGMG-UHFFFAOYSA-N
MW146.15 g/mol
LogP-1.46
Rot. Bonds2

About azanium 4-amino-3-methyl-4-oxobut-2-enoate

azanium 4-amino-3-methyl-4-oxobut-2-enoate (PubChem CID 57371237) has the molecular formula C5H10N2O3 and a molecular weight of 146.15 g/mol. Its IUPAC name is azanium 4-amino-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameazanium 4-amino-3-methyl-4-oxobut-2-enoate
PubChem CID57371237
Molecular FormulaC5H10N2O3
Molecular Weight146.15 g/mol
Exact Mass146.07
IUPAC Nameazanium 4-amino-3-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)[O-])C(N)=O.[NH4+]
InChIInChI=1S/C5H7NO3.H3N/c1-3(5(6)9)2-4(7)8;/h2H,1H3,(H2,6,9)(H,7,8);1H3
InChIKeyOROFMXFNPSIGMG-UHFFFAOYSA-N
XLogP-1.46
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2E)-4-chloro-2-methylpenta-2,4-dienamide
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azanium;urea;acetate
CID 87930546
magnesium bis(3-methylbut-2-enoate)
CID 140862404
6-hydroxy-2-methyl-4-oxohex-2-enamide
CID 140528223
2,4-dimethylhepta-2,4-dienamide
CID 90684610
2-methyl-4-methylidenehex-2-enamide
CID 123970755
3-fluoro-2-methylprop-2-enamide
CID 140678662
bis((Z)-3-chlorobut-2-enoate);mercury(2+)
CID 22603930
azanium;prop-2-enamide;acetate
CID 172806462
4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate
CID 71372280

Frequently Asked Questions

What is the IUPAC name of azanium 4-amino-3-methyl-4-oxobut-2-enoate?
The IUPAC name of azanium 4-amino-3-methyl-4-oxobut-2-enoate (CID 57371237) is azanium 4-amino-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for azanium 4-amino-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for azanium 4-amino-3-methyl-4-oxobut-2-enoate is CC(=CC(=O)[O-])C(N)=O.[NH4+].
What is the InChIKey of azanium 4-amino-3-methyl-4-oxobut-2-enoate?
The InChIKey is OROFMXFNPSIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3.H3N/c1-3(5(6)9)2-4(7)8;/h2H,1H3,(H2,6,9)(H,7,8);1H3.
What are the key properties of azanium 4-amino-3-methyl-4-oxobut-2-enoate?
azanium 4-amino-3-methyl-4-oxobut-2-enoate has a molecular weight of 146.15 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-amino-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 57371237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).