4-but-2-enylidene-2-methyl-1,3-oxazol-5-one

C8H9NO2 — CID 59109513

IUPAC4-but-2-enylidene-2-methyl-1,3-oxazol-5-one
SMILESCC=CC=C1N=C(C)OC1=O
InChIInChI=1S/C8H9NO2/c1-3-4-5-7-8(10)11-6(2)9-7/h3-5H,1-2H3
InChIKeyBFDPHNICCSCRGM-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.42
Rot. Bonds1

About 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one

4-but-2-enylidene-2-methyl-1,3-oxazol-5-one (PubChem CID 59109513) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-but-2-enylidene-2-methyl-1,3-oxazol-5-one
PubChem CID59109513
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-but-2-enylidene-2-methyl-1,3-oxazol-5-one
SMILESCC=CC=C1N=C(C)OC1=O
InChIInChI=1S/C8H9NO2/c1-3-4-5-7-8(10)11-6(2)9-7/h3-5H,1-2H3
InChIKeyBFDPHNICCSCRGM-UHFFFAOYSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(4Z)-4-(methoxymethylidene)-2-methyl-1,3-oxazol-5-one
CID 71502138
4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3433110
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
CID 3253339
(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one
CID 66889300
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 6927604

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one?
The IUPAC name of 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one (CID 59109513) is 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one is CC=CC=C1N=C(C)OC1=O.
What is the InChIKey of 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one?
The InChIKey is BFDPHNICCSCRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-5-7-8(10)11-6(2)9-7/h3-5H,1-2H3.
What are the key properties of 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one?
4-but-2-enylidene-2-methyl-1,3-oxazol-5-one has a molecular weight of 151.16 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enylidene-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 59109513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).