ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate

C9H14N2O3 — CID 10631811

IUPACethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate
SMILESCCOC(=O)C(C#N)/N=C(\C)OCC
InChIInChI=1S/C9H14N2O3/c1-4-13-7(3)11-8(6-10)9(12)14-5-2/h8H,4-5H2,1-3H3/b11-7+
InChIKeyJUUFNEVADWLNCD-YRNVUSSQSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds4

About ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate

ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate (PubChem CID 10631811) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate
PubChem CID10631811
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate
SMILESCCOC(=O)C(C#N)/N=C(\C)OCC
InChIInChI=1S/C9H14N2O3/c1-4-13-7(3)11-8(6-10)9(12)14-5-2/h8H,4-5H2,1-3H3/b11-7+
InChIKeyJUUFNEVADWLNCD-YRNVUSSQSA-N
XLogP0.90
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
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-(1-ethoxyethylideneamino)acetate?
The IUPAC name of ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate (CID 10631811) is ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate is CCOC(=O)C(C#N)/N=C(\C)OCC.
What is the InChIKey of ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate?
The InChIKey is JUUFNEVADWLNCD-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-13-7(3)11-8(6-10)9(12)14-5-2/h8H,4-5H2,1-3H3/b11-7+.
What are the key properties of ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate?
ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate has a molecular weight of 198.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate is sourced from PubChem (CID 10631811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).