4-(2-hydroxyethylimino)butan-2-one

C6H11NO2 — CID 90910831

IUPAC4-(2-hydroxyethylimino)butan-2-one
SMILESCC(=O)C/C=N/CCO
InChIInChI=1S/C6H11NO2/c1-6(9)2-3-7-4-5-8/h3,8H,2,4-5H2,1H3/b7-3+
InChIKeyQOMSWULGBKSSDZ-XVNBXDOJSA-N
MW129.16 g/mol
LogP0.03
Rot. Bonds4

About 4-(2-hydroxyethylimino)butan-2-one

4-(2-hydroxyethylimino)butan-2-one (PubChem CID 90910831) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-(2-hydroxyethylimino)butan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethylimino)butan-2-one
PubChem CID90910831
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-(2-hydroxyethylimino)butan-2-one
SMILESCC(=O)C/C=N/CCO
InChIInChI=1S/C6H11NO2/c1-6(9)2-3-7-4-5-8/h3,8H,2,4-5H2,1H3/b7-3+
InChIKeyQOMSWULGBKSSDZ-XVNBXDOJSA-N
XLogP0.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylimino)butan-2-one?
The IUPAC name of 4-(2-hydroxyethylimino)butan-2-one (CID 90910831) is 4-(2-hydroxyethylimino)butan-2-one.
What is the SMILES notation for 4-(2-hydroxyethylimino)butan-2-one?
The canonical SMILES for 4-(2-hydroxyethylimino)butan-2-one is CC(=O)C/C=N/CCO.
What is the InChIKey of 4-(2-hydroxyethylimino)butan-2-one?
The InChIKey is QOMSWULGBKSSDZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(9)2-3-7-4-5-8/h3,8H,2,4-5H2,1H3/b7-3+.
What are the key properties of 4-(2-hydroxyethylimino)butan-2-one?
4-(2-hydroxyethylimino)butan-2-one has a molecular weight of 129.16 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylimino)butan-2-one is sourced from PubChem (CID 90910831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).