ethyl (3E)-3-hydroxyimino-2-iminopropanoate

C5H8N2O3 — CID 168935813

IUPACethyl (3E)-3-hydroxyimino-2-iminopropanoate
SMILES[H]/N=C(/C=N/O)C(=O)OCC
InChIInChI=1S/C5H8N2O3/c1-2-10-5(8)4(6)3-7-9/h3,6,9H,2H2,1H3/b6-4-,7-3+
InChIKeyUEFHRXPLCIDOQC-STCZGFOLSA-N
MW144.13 g/mol
LogP0.03
Rot. Bonds3

About ethyl (3E)-3-hydroxyimino-2-iminopropanoate

ethyl (3E)-3-hydroxyimino-2-iminopropanoate (PubChem CID 168935813) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is ethyl (3E)-3-hydroxyimino-2-iminopropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-hydroxyimino-2-iminopropanoate
PubChem CID168935813
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Nameethyl (3E)-3-hydroxyimino-2-iminopropanoate
SMILES[H]/N=C(/C=N/O)C(=O)OCC
InChIInChI=1S/C5H8N2O3/c1-2-10-5(8)4(6)3-7-9/h3,6,9H,2H2,1H3/b6-4-,7-3+
InChIKeyUEFHRXPLCIDOQC-STCZGFOLSA-N
XLogP0.03
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-hydroxyimino-2-iminopropanoate?
The IUPAC name of ethyl (3E)-3-hydroxyimino-2-iminopropanoate (CID 168935813) is ethyl (3E)-3-hydroxyimino-2-iminopropanoate.
What is the SMILES notation for ethyl (3E)-3-hydroxyimino-2-iminopropanoate?
The canonical SMILES for ethyl (3E)-3-hydroxyimino-2-iminopropanoate is [H]/N=C(/C=N/O)C(=O)OCC.
What is the InChIKey of ethyl (3E)-3-hydroxyimino-2-iminopropanoate?
The InChIKey is UEFHRXPLCIDOQC-STCZGFOLSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-2-10-5(8)4(6)3-7-9/h3,6,9H,2H2,1H3/b6-4-,7-3+.
What are the key properties of ethyl (3E)-3-hydroxyimino-2-iminopropanoate?
ethyl (3E)-3-hydroxyimino-2-iminopropanoate has a molecular weight of 144.13 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-hydroxyimino-2-iminopropanoate is sourced from PubChem (CID 168935813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).