3-(2-hydroxyethylimino)butan-2-one

C6H11NO2 — CID 45085322

IUPAC3-(2-hydroxyethylimino)butan-2-one
SMILESCC(=O)/C(C)=N/CCO
InChIInChI=1S/C6H11NO2/c1-5(6(2)9)7-3-4-8/h8H,3-4H2,1-2H3/b7-5+
InChIKeyWNLUWYXJABQCQE-FNORWQNLSA-N
MW129.16 g/mol
LogP0.03
Rot. Bonds3

About 3-(2-hydroxyethylimino)butan-2-one

3-(2-hydroxyethylimino)butan-2-one (PubChem CID 45085322) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-(2-hydroxyethylimino)butan-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethylimino)butan-2-one
PubChem CID45085322
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-(2-hydroxyethylimino)butan-2-one
SMILESCC(=O)/C(C)=N/CCO
InChIInChI=1S/C6H11NO2/c1-5(6(2)9)7-3-4-8/h8H,3-4H2,1-2H3/b7-5+
InChIKeyWNLUWYXJABQCQE-FNORWQNLSA-N
XLogP0.03
TPSA49.66 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 ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylimino)butan-2-one?
The IUPAC name of 3-(2-hydroxyethylimino)butan-2-one (CID 45085322) is 3-(2-hydroxyethylimino)butan-2-one.
What is the SMILES notation for 3-(2-hydroxyethylimino)butan-2-one?
The canonical SMILES for 3-(2-hydroxyethylimino)butan-2-one is CC(=O)/C(C)=N/CCO.
What is the InChIKey of 3-(2-hydroxyethylimino)butan-2-one?
The InChIKey is WNLUWYXJABQCQE-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(6(2)9)7-3-4-8/h8H,3-4H2,1-2H3/b7-5+.
What are the key properties of 3-(2-hydroxyethylimino)butan-2-one?
3-(2-hydroxyethylimino)butan-2-one has a molecular weight of 129.16 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylimino)butan-2-one is sourced from PubChem (CID 45085322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).