2-ethoxyiminobutanal

C6H11NO2 — CID 159082631

IUPAC2-ethoxyiminobutanal
SMILESCCON=C(C=O)CC
InChIInChI=1S/C6H11NO2/c1-3-6(5-8)7-9-4-2/h5H,3-4H2,1-2H3
InChIKeyKBAXOPVQXVKMOO-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.99
Rot. Bonds4

About 2-ethoxyiminobutanal

2-ethoxyiminobutanal (PubChem CID 159082631) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-ethoxyiminobutanal.

Molecular Properties

Compound Name2-ethoxyiminobutanal
PubChem CID159082631
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-ethoxyiminobutanal
SMILESCCON=C(C=O)CC
InChIInChI=1S/C6H11NO2/c1-3-6(5-8)7-9-4-2/h5H,3-4H2,1-2H3
InChIKeyKBAXOPVQXVKMOO-UHFFFAOYSA-N
XLogP0.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyiminobutanal?
The IUPAC name of 2-ethoxyiminobutanal (CID 159082631) is 2-ethoxyiminobutanal.
What is the SMILES notation for 2-ethoxyiminobutanal?
The canonical SMILES for 2-ethoxyiminobutanal is CCON=C(C=O)CC.
What is the InChIKey of 2-ethoxyiminobutanal?
The InChIKey is KBAXOPVQXVKMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-6(5-8)7-9-4-2/h5H,3-4H2,1-2H3.
What are the key properties of 2-ethoxyiminobutanal?
2-ethoxyiminobutanal has a molecular weight of 129.16 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyiminobutanal is sourced from PubChem (CID 159082631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).