[(E)-4-aminobut-2-enyl] acetate

C6H11NO2 — CID 57436598

IUPAC[(E)-4-aminobut-2-enyl] acetate
SMILESCC(=O)OC/C=C/CN
InChIInChI=1S/C6H11NO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5,7H2,1H3/b3-2+
InChIKeyZNFAXOFZASYZEX-NSCUHMNNSA-N
MW129.16 g/mol
LogP0.06
Rot. Bonds3

About [(E)-4-aminobut-2-enyl] acetate

[(E)-4-aminobut-2-enyl] acetate (PubChem CID 57436598) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is [(E)-4-aminobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-aminobut-2-enyl] acetate
PubChem CID57436598
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name[(E)-4-aminobut-2-enyl] acetate
SMILESCC(=O)OC/C=C/CN
InChIInChI=1S/C6H11NO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5,7H2,1H3/b3-2+
InChIKeyZNFAXOFZASYZEX-NSCUHMNNSA-N
XLogP0.06
TPSA52.32 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 ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-aminobut-2-enyl] acetate?
The IUPAC name of [(E)-4-aminobut-2-enyl] acetate (CID 57436598) is [(E)-4-aminobut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-aminobut-2-enyl] acetate?
The canonical SMILES for [(E)-4-aminobut-2-enyl] acetate is CC(=O)OC/C=C/CN.
What is the InChIKey of [(E)-4-aminobut-2-enyl] acetate?
The InChIKey is ZNFAXOFZASYZEX-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5,7H2,1H3/b3-2+.
What are the key properties of [(E)-4-aminobut-2-enyl] acetate?
[(E)-4-aminobut-2-enyl] acetate has a molecular weight of 129.16 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-aminobut-2-enyl] acetate is sourced from PubChem (CID 57436598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).