tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate

C10H16N2O3 — CID 18942740

IUPACtert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate
SMILESCCO/C=N/C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-5-14-7-12-8(6-11)9(13)15-10(2,3)4/h7-8H,5H2,1-4H3/b12-7+
InChIKeyDSLCGXNNTJVFHI-KPKJPENVSA-N
MW212.25 g/mol
LogP1.29
Rot. Bonds4

About tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate

tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate (PubChem CID 18942740) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate
PubChem CID18942740
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate
SMILESCCO/C=N/C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-5-14-7-12-8(6-11)9(13)15-10(2,3)4/h7-8H,5H2,1-4H3/b12-7+
InChIKeyDSLCGXNNTJVFHI-KPKJPENVSA-N
XLogP1.29
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.29
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 tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate (CID 18942740) is tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate is CCO/C=N/C(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate?
The InChIKey is DSLCGXNNTJVFHI-KPKJPENVSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-5-14-7-12-8(6-11)9(13)15-10(2,3)4/h7-8H,5H2,1-4H3/b12-7+.
What are the key properties of tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate?
tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate has a molecular weight of 212.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(ethoxymethylideneamino)acetate is sourced from PubChem (CID 18942740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).