ethyl (2Z)-2-ethoxycarbonyliminoacetate

C7H11NO4 — CID 45122897

IUPACethyl (2Z)-2-ethoxycarbonyliminoacetate
SMILESCCOC(=O)/C=N\C(=O)OCC
InChIInChI=1S/C7H11NO4/c1-3-11-6(9)5-8-7(10)12-4-2/h5H,3-4H2,1-2H3/b8-5-
InChIKeyIGGZKVAFCKCMIA-YVMONPNESA-N
MW173.17 g/mol
LogP0.78
Rot. Bonds3

About ethyl (2Z)-2-ethoxycarbonyliminoacetate

ethyl (2Z)-2-ethoxycarbonyliminoacetate (PubChem CID 45122897) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl (2Z)-2-ethoxycarbonyliminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-ethoxycarbonyliminoacetate
PubChem CID45122897
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl (2Z)-2-ethoxycarbonyliminoacetate
SMILESCCOC(=O)/C=N\C(=O)OCC
InChIInChI=1S/C7H11NO4/c1-3-11-6(9)5-8-7(10)12-4-2/h5H,3-4H2,1-2H3/b8-5-
InChIKeyIGGZKVAFCKCMIA-YVMONPNESA-N
XLogP0.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-ethoxycarbonyliminoacetate?
The IUPAC name of ethyl (2Z)-2-ethoxycarbonyliminoacetate (CID 45122897) is ethyl (2Z)-2-ethoxycarbonyliminoacetate.
What is the SMILES notation for ethyl (2Z)-2-ethoxycarbonyliminoacetate?
The canonical SMILES for ethyl (2Z)-2-ethoxycarbonyliminoacetate is CCOC(=O)/C=N\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-ethoxycarbonyliminoacetate?
The InChIKey is IGGZKVAFCKCMIA-YVMONPNESA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-11-6(9)5-8-7(10)12-4-2/h5H,3-4H2,1-2H3/b8-5-.
What are the key properties of ethyl (2Z)-2-ethoxycarbonyliminoacetate?
ethyl (2Z)-2-ethoxycarbonyliminoacetate has a molecular weight of 173.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-ethoxycarbonyliminoacetate is sourced from PubChem (CID 45122897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).