2-ethyliminobut-3-enal

C6H9NO — CID 167274737

IUPAC2-ethyliminobut-3-enal
SMILESC=C/C(C=O)=N\CC
InChIInChI=1S/C6H9NO/c1-3-6(5-8)7-4-2/h3,5H,1,4H2,2H3/b7-6+
InChIKeyXDKFOJAMONYSGS-VOTSOKGWSA-N
MW111.14 g/mol
LogP0.83
Rot. Bonds3

About 2-ethyliminobut-3-enal

2-ethyliminobut-3-enal (PubChem CID 167274737) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-ethyliminobut-3-enal.

Molecular Properties

Compound Name2-ethyliminobut-3-enal
PubChem CID167274737
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-ethyliminobut-3-enal
SMILESC=C/C(C=O)=N\CC
InChIInChI=1S/C6H9NO/c1-3-6(5-8)7-4-2/h3,5H,1,4H2,2H3/b7-6+
InChIKeyXDKFOJAMONYSGS-VOTSOKGWSA-N
XLogP0.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyliminobut-3-enal?
The IUPAC name of 2-ethyliminobut-3-enal (CID 167274737) is 2-ethyliminobut-3-enal.
What is the SMILES notation for 2-ethyliminobut-3-enal?
The canonical SMILES for 2-ethyliminobut-3-enal is C=C/C(C=O)=N\CC.
What is the InChIKey of 2-ethyliminobut-3-enal?
The InChIKey is XDKFOJAMONYSGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(5-8)7-4-2/h3,5H,1,4H2,2H3/b7-6+.
What are the key properties of 2-ethyliminobut-3-enal?
2-ethyliminobut-3-enal has a molecular weight of 111.14 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyliminobut-3-enal is sourced from PubChem (CID 167274737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).