ethyl (3E)-3-amino-3-hydroxyiminopropanoate

C5H10N2O3 — CID 6116096

IUPACethyl (3E)-3-amino-3-hydroxyiminopropanoate
SMILESCCOC(=O)C/C(N)=N\O
InChIInChI=1S/C5H10N2O3/c1-2-10-5(8)3-4(6)7-9/h9H,2-3H2,1H3,(H2,6,7)
InChIKeyWJDYAEIVFPVODA-UHFFFAOYSA-N
MW146.15 g/mol
LogP-0.31
Rot. Bonds3

About ethyl (3E)-3-amino-3-hydroxyiminopropanoate

ethyl (3E)-3-amino-3-hydroxyiminopropanoate (PubChem CID 6116096) has the molecular formula C5H10N2O3 and a molecular weight of 146.15 g/mol. Its IUPAC name is ethyl (3E)-3-amino-3-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-amino-3-hydroxyiminopropanoate
PubChem CID6116096
Molecular FormulaC5H10N2O3
Molecular Weight146.15 g/mol
Exact Mass146.07
IUPAC Nameethyl (3E)-3-amino-3-hydroxyiminopropanoate
SMILESCCOC(=O)C/C(N)=N\O
InChIInChI=1S/C5H10N2O3/c1-2-10-5(8)3-4(6)7-9/h9H,2-3H2,1H3,(H2,6,7)
InChIKeyWJDYAEIVFPVODA-UHFFFAOYSA-N
XLogP-0.31
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-amino-3-hydroxyiminopropanoate?
The IUPAC name of ethyl (3E)-3-amino-3-hydroxyiminopropanoate (CID 6116096) is ethyl (3E)-3-amino-3-hydroxyiminopropanoate.
What is the SMILES notation for ethyl (3E)-3-amino-3-hydroxyiminopropanoate?
The canonical SMILES for ethyl (3E)-3-amino-3-hydroxyiminopropanoate is CCOC(=O)C/C(N)=N\O.
What is the InChIKey of ethyl (3E)-3-amino-3-hydroxyiminopropanoate?
The InChIKey is WJDYAEIVFPVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3/c1-2-10-5(8)3-4(6)7-9/h9H,2-3H2,1H3,(H2,6,7).
What are the key properties of ethyl (3E)-3-amino-3-hydroxyiminopropanoate?
ethyl (3E)-3-amino-3-hydroxyiminopropanoate has a molecular weight of 146.15 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-amino-3-hydroxyiminopropanoate is sourced from PubChem (CID 6116096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).