ethyl 2-cyano-2-(methylideneamino)acetate

C6H8N2O2 — CID 89326113

IUPACethyl 2-cyano-2-(methylideneamino)acetate
SMILESC=NC(C#N)C(=O)OCC
InChIInChI=1S/C6H8N2O2/c1-3-10-6(9)5(4-7)8-2/h5H,2-3H2,1H3
InChIKeyXLXQWWPWEQKQBN-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.14
Rot. Bonds3

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

ethyl 2-cyano-2-(methylideneamino)acetate (PubChem CID 89326113) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl 2-cyano-2-(methylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(methylideneamino)acetate
PubChem CID89326113
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl 2-cyano-2-(methylideneamino)acetate
SMILESC=NC(C#N)C(=O)OCC
InChIInChI=1S/C6H8N2O2/c1-3-10-6(9)5(4-7)8-2/h5H,2-3H2,1H3
InChIKeyXLXQWWPWEQKQBN-UHFFFAOYSA-N
XLogP0.14
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.14
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 2-cyano-2-(methylideneamino)acetate?
The IUPAC name of ethyl 2-cyano-2-(methylideneamino)acetate (CID 89326113) is ethyl 2-cyano-2-(methylideneamino)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(methylideneamino)acetate?
The canonical SMILES for ethyl 2-cyano-2-(methylideneamino)acetate is C=NC(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-(methylideneamino)acetate?
The InChIKey is XLXQWWPWEQKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-3-10-6(9)5(4-7)8-2/h5H,2-3H2,1H3.
What are the key properties of ethyl 2-cyano-2-(methylideneamino)acetate?
ethyl 2-cyano-2-(methylideneamino)acetate has a molecular weight of 140.14 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(methylideneamino)acetate is sourced from PubChem (CID 89326113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).