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

C7H7NO2 — CID 69227900

IUPAC4-(1,3-oxazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cnco1
InChIInChI=1S/C7H7NO2/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3
InChIKeyPDHLEJFAOOHZKI-UHFFFAOYSA-N
MW137.14 g/mol
LogP1.28
Rot. Bonds2

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

4-(1,3-oxazol-5-yl)but-3-en-2-one (PubChem CID 69227900) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 4-(1,3-oxazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1,3-oxazol-5-yl)but-3-en-2-one
PubChem CID69227900
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name4-(1,3-oxazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cnco1
InChIInChI=1S/C7H7NO2/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3
InChIKeyPDHLEJFAOOHZKI-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-5-yl)but-3-en-2-one?
The IUPAC name of 4-(1,3-oxazol-5-yl)but-3-en-2-one (CID 69227900) is 4-(1,3-oxazol-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1,3-oxazol-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(1,3-oxazol-5-yl)but-3-en-2-one is CC(=O)C=Cc1cnco1.
What is the InChIKey of 4-(1,3-oxazol-5-yl)but-3-en-2-one?
The InChIKey is PDHLEJFAOOHZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3.
What are the key properties of 4-(1,3-oxazol-5-yl)but-3-en-2-one?
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 4-(1,3-oxazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 69227900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).