ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate

C9H11N3O3 — CID 6399577

IUPACethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate
SMILESCCOC(=O)/C(Cc1cnccn1)=N/O
InChIInChI=1S/C9H11N3O3/c1-2-15-9(13)8(12-14)5-7-6-10-3-4-11-7/h3-4,6,14H,2,5H2,1H3/b12-8+
InChIKeyUTEGWYBRUCAODM-XYOKQWHBSA-N
MW209.21 g/mol
LogP0.41
Rot. Bonds4

About ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate

ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate (PubChem CID 6399577) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate
PubChem CID6399577
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Nameethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate
SMILESCCOC(=O)/C(Cc1cnccn1)=N/O
InChIInChI=1S/C9H11N3O3/c1-2-15-9(13)8(12-14)5-7-6-10-3-4-11-7/h3-4,6,14H,2,5H2,1H3/b12-8+
InChIKeyUTEGWYBRUCAODM-XYOKQWHBSA-N
XLogP0.41
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate (CID 6399577) is ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate is CCOC(=O)/C(Cc1cnccn1)=N/O.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate?
The InChIKey is UTEGWYBRUCAODM-XYOKQWHBSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-2-15-9(13)8(12-14)5-7-6-10-3-4-11-7/h3-4,6,14H,2,5H2,1H3/b12-8+.
What are the key properties of ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate?
ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate has a molecular weight of 209.21 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-3-pyrazin-2-ylpropanoate is sourced from PubChem (CID 6399577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).