(E)-4-(1,3-oxazol-5-yl)but-3-en-2-one

C7H7NO2 — CID 59827841

IUPAC(E)-4-(1,3-oxazol-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cnco1
InChIInChI=1S/C7H7NO2/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3/b3-2+
InChIKeyPDHLEJFAOOHZKI-NSCUHMNNSA-N
MW137.14 g/mol
LogP1.28
Rot. Bonds2

About (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one

(E)-4-(1,3-oxazol-5-yl)but-3-en-2-one (PubChem CID 59827841) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1,3-oxazol-5-yl)but-3-en-2-one
PubChem CID59827841
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name(E)-4-(1,3-oxazol-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cnco1
InChIInChI=1S/C7H7NO2/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3/b3-2+
InChIKeyPDHLEJFAOOHZKI-NSCUHMNNSA-N
XLogP1.28
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one (CID 59827841) is (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one is CC(=O)/C=C/c1cnco1.
What is the InChIKey of (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one?
The InChIKey is PDHLEJFAOOHZKI-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7NO2/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3/b3-2+.
What are the key properties of (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one?
(E)-4-(1,3-oxazol-5-yl)but-3-en-2-one has a molecular weight of 137.14 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-oxazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 59827841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).