ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate

C8H9N3O3 — CID 140668616

IUPACethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate
SMILESCCOC(=O)/C(=N/O)c1cccnn1
InChIInChI=1S/C8H9N3O3/c1-2-14-8(12)7(11-13)6-4-3-5-9-10-6/h3-5,13H,2H2,1H3/b11-7+
InChIKeyNAFSHJINHCJVIX-YRNVUSSQSA-N
MW195.18 g/mol
LogP0.22
Rot. Bonds3

About ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate

ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate (PubChem CID 140668616) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate
PubChem CID140668616
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Nameethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate
SMILESCCOC(=O)/C(=N/O)c1cccnn1
InChIInChI=1S/C8H9N3O3/c1-2-14-8(12)7(11-13)6-4-3-5-9-10-6/h3-5,13H,2H2,1H3/b11-7+
InChIKeyNAFSHJINHCJVIX-YRNVUSSQSA-N
XLogP0.22
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.22
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-2-pyridazin-3-ylacetate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate (CID 140668616) is ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate is CCOC(=O)/C(=N/O)c1cccnn1.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate?
The InChIKey is NAFSHJINHCJVIX-YRNVUSSQSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-2-14-8(12)7(11-13)6-4-3-5-9-10-6/h3-5,13H,2H2,1H3/b11-7+.
What are the key properties of ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate?
ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate has a molecular weight of 195.18 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate is sourced from PubChem (CID 140668616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).