ethyl 2-iminobutanoate

C6H11NO2 — CID 12642259

IUPACethyl 2-iminobutanoate
SMILES[H]/N=C(\CC)C(=O)OCC
InChIInChI=1S/C6H11NO2/c1-3-5(7)6(8)9-4-2/h7H,3-4H2,1-2H3/b7-5+
InChIKeyUIKOVWUYANJUPR-FNORWQNLSA-N
MW129.16 g/mol
LogP0.98
Rot. Bonds3

About ethyl 2-iminobutanoate

ethyl 2-iminobutanoate (PubChem CID 12642259) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is ethyl 2-iminobutanoate.

Molecular Properties

Compound Nameethyl 2-iminobutanoate
PubChem CID12642259
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Nameethyl 2-iminobutanoate
SMILES[H]/N=C(\CC)C(=O)OCC
InChIInChI=1S/C6H11NO2/c1-3-5(7)6(8)9-4-2/h7H,3-4H2,1-2H3/b7-5+
InChIKeyUIKOVWUYANJUPR-FNORWQNLSA-N
XLogP0.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
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-iminobutanoate?
The IUPAC name of ethyl 2-iminobutanoate (CID 12642259) is ethyl 2-iminobutanoate.
What is the SMILES notation for ethyl 2-iminobutanoate?
The canonical SMILES for ethyl 2-iminobutanoate is [H]/N=C(\CC)C(=O)OCC.
What is the InChIKey of ethyl 2-iminobutanoate?
The InChIKey is UIKOVWUYANJUPR-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5(7)6(8)9-4-2/h7H,3-4H2,1-2H3/b7-5+.
What are the key properties of ethyl 2-iminobutanoate?
ethyl 2-iminobutanoate has a molecular weight of 129.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iminobutanoate is sourced from PubChem (CID 12642259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).