ethyl 2-(methylideneamino)acetate

C5H9NO2 — CID 12755258

IUPACethyl 2-(methylideneamino)acetate
SMILESC=NCC(=O)OCC
InChIInChI=1S/C5H9NO2/c1-3-8-5(7)4-6-2/h2-4H2,1H3
InChIKeyRFRXWABRBNUAHS-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.25
Rot. Bonds3

About ethyl 2-(methylideneamino)acetate

ethyl 2-(methylideneamino)acetate (PubChem CID 12755258) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is ethyl 2-(methylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-(methylideneamino)acetate
PubChem CID12755258
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Nameethyl 2-(methylideneamino)acetate
SMILESC=NCC(=O)OCC
InChIInChI=1S/C5H9NO2/c1-3-8-5(7)4-6-2/h2-4H2,1H3
InChIKeyRFRXWABRBNUAHS-UHFFFAOYSA-N
XLogP0.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(methylideneamino)acetate?
The IUPAC name of ethyl 2-(methylideneamino)acetate (CID 12755258) is ethyl 2-(methylideneamino)acetate.
What is the SMILES notation for ethyl 2-(methylideneamino)acetate?
The canonical SMILES for ethyl 2-(methylideneamino)acetate is C=NCC(=O)OCC.
What is the InChIKey of ethyl 2-(methylideneamino)acetate?
The InChIKey is RFRXWABRBNUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-8-5(7)4-6-2/h2-4H2,1H3.
What are the key properties of ethyl 2-(methylideneamino)acetate?
ethyl 2-(methylideneamino)acetate has a molecular weight of 115.13 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylideneamino)acetate is sourced from PubChem (CID 12755258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).