ethyl (2E)-2-chlorooxyiminoacetate

C4H6ClNO3 — CID 15290250

IUPACethyl (2E)-2-chlorooxyiminoacetate
SMILESCCOC(=O)/C=N/OCl
InChIInChI=1S/C4H6ClNO3/c1-2-8-4(7)3-6-9-5/h3H,2H2,1H3/b6-3+
InChIKeyRYJLKPUQPNSGHR-ZZXKWVIFSA-N
MW151.55 g/mol
LogP0.71
Rot. Bonds3

About ethyl (2E)-2-chlorooxyiminoacetate

ethyl (2E)-2-chlorooxyiminoacetate (PubChem CID 15290250) has the molecular formula C4H6ClNO3 and a molecular weight of 151.55 g/mol. Its IUPAC name is ethyl (2E)-2-chlorooxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-chlorooxyiminoacetate
PubChem CID15290250
Molecular FormulaC4H6ClNO3
Molecular Weight151.55 g/mol
Exact Mass151.00
IUPAC Nameethyl (2E)-2-chlorooxyiminoacetate
SMILESCCOC(=O)/C=N/OCl
InChIInChI=1S/C4H6ClNO3/c1-2-8-4(7)3-6-9-5/h3H,2H2,1H3/b6-3+
InChIKeyRYJLKPUQPNSGHR-ZZXKWVIFSA-N
XLogP0.71
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.55
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-chlorooxyiminoacetate?
The IUPAC name of ethyl (2E)-2-chlorooxyiminoacetate (CID 15290250) is ethyl (2E)-2-chlorooxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-chlorooxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-chlorooxyiminoacetate is CCOC(=O)/C=N/OCl.
What is the InChIKey of ethyl (2E)-2-chlorooxyiminoacetate?
The InChIKey is RYJLKPUQPNSGHR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C4H6ClNO3/c1-2-8-4(7)3-6-9-5/h3H,2H2,1H3/b6-3+.
What are the key properties of ethyl (2E)-2-chlorooxyiminoacetate?
ethyl (2E)-2-chlorooxyiminoacetate has a molecular weight of 151.55 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-chlorooxyiminoacetate is sourced from PubChem (CID 15290250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).