ethyl 2-cyano-2-(ethoxymethylideneamino)acetate

C8H12N2O3 — CID 12603277

IUPACethyl 2-cyano-2-(ethoxymethylideneamino)acetate
SMILESCCO/C=N/C(C#N)C(=O)OCC
InChIInChI=1S/C8H12N2O3/c1-3-12-6-10-7(5-9)8(11)13-4-2/h6-7H,3-4H2,1-2H3/b10-6+
InChIKeyLLTAOCILBHLJBB-UXBLZVDNSA-N
MW184.19 g/mol
LogP0.51
Rot. Bonds5

About ethyl 2-cyano-2-(ethoxymethylideneamino)acetate

ethyl 2-cyano-2-(ethoxymethylideneamino)acetate (PubChem CID 12603277) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-cyano-2-(ethoxymethylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(ethoxymethylideneamino)acetate
PubChem CID12603277
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 2-cyano-2-(ethoxymethylideneamino)acetate
SMILESCCO/C=N/C(C#N)C(=O)OCC
InChIInChI=1S/C8H12N2O3/c1-3-12-6-10-7(5-9)8(11)13-4-2/h6-7H,3-4H2,1-2H3/b10-6+
InChIKeyLLTAOCILBHLJBB-UXBLZVDNSA-N
XLogP0.51
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(ethoxymethylideneamino)acetate?
The IUPAC name of ethyl 2-cyano-2-(ethoxymethylideneamino)acetate (CID 12603277) is ethyl 2-cyano-2-(ethoxymethylideneamino)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(ethoxymethylideneamino)acetate?
The canonical SMILES for ethyl 2-cyano-2-(ethoxymethylideneamino)acetate is CCO/C=N/C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-(ethoxymethylideneamino)acetate?
The InChIKey is LLTAOCILBHLJBB-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-12-6-10-7(5-9)8(11)13-4-2/h6-7H,3-4H2,1-2H3/b10-6+.
What are the key properties of ethyl 2-cyano-2-(ethoxymethylideneamino)acetate?
ethyl 2-cyano-2-(ethoxymethylideneamino)acetate has a molecular weight of 184.19 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(ethoxymethylideneamino)acetate is sourced from PubChem (CID 12603277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).