(E)-4-(2-hydroxyethylamino)but-3-en-2-one

C6H11NO2 — CID 10606767

IUPAC(E)-4-(2-hydroxyethylamino)but-3-en-2-one
SMILESCC(=O)/C=C/NCCO
InChIInChI=1S/C6H11NO2/c1-6(9)2-3-7-4-5-8/h2-3,7-8H,4-5H2,1H3/b3-2+
InChIKeyJDZBAICTEYAOOF-NSCUHMNNSA-N
MW129.16 g/mol
LogP-0.33
Rot. Bonds4

About (E)-4-(2-hydroxyethylamino)but-3-en-2-one

(E)-4-(2-hydroxyethylamino)but-3-en-2-one (PubChem CID 10606767) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-4-(2-hydroxyethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-hydroxyethylamino)but-3-en-2-one
PubChem CID10606767
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-4-(2-hydroxyethylamino)but-3-en-2-one
SMILESCC(=O)/C=C/NCCO
InChIInChI=1S/C6H11NO2/c1-6(9)2-3-7-4-5-8/h2-3,7-8H,4-5H2,1H3/b3-2+
InChIKeyJDZBAICTEYAOOF-NSCUHMNNSA-N
XLogP-0.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one
CID 5471822
CID 59090940
CID 59090940
(Z)-4-(2-hydroxyethylamino)but-3-en-2-one
CID 59099821
2-(2-hydroxyethylamino)-1H-pyridin-4-one
CID 173096854
(Z)-4-[[(1R)-2-hydroxy-1-methoxypropyl]amino]but-3-en-2-one
CID 173849012
2-hydroxyethyl(trimethyl)azanium;1H-pyridin-4-one
CID 175509346
(E)-4-[2-hydroxyethyl(methyl)amino]but-3-en-2-one
CID 12574872
1-[2-Hydroxy-3-(methylamino)propyl]pyridin-4-one
CID 62879651
(E)-4-[[2-hydroxy-3-[[(E)-3-oxobut-1-enyl]amino]propyl]amino]but-3-en-2-one
CID 177471761

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxyethylamino)but-3-en-2-one?
The IUPAC name of (E)-4-(2-hydroxyethylamino)but-3-en-2-one (CID 10606767) is (E)-4-(2-hydroxyethylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-hydroxyethylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-hydroxyethylamino)but-3-en-2-one is CC(=O)/C=C/NCCO.
What is the InChIKey of (E)-4-(2-hydroxyethylamino)but-3-en-2-one?
The InChIKey is JDZBAICTEYAOOF-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(9)2-3-7-4-5-8/h2-3,7-8H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-4-(2-hydroxyethylamino)but-3-en-2-one?
(E)-4-(2-hydroxyethylamino)but-3-en-2-one has a molecular weight of 129.16 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxyethylamino)but-3-en-2-one is sourced from PubChem (CID 10606767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).