2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one

C13H10BrNO2 — CID 3253339

IUPAC2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
SMILESCC=CC=C1N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C13H10BrNO2/c1-2-3-7-11-13(16)17-12(15-11)9-5-4-6-10(14)8-9/h2-8H,1H3
InChIKeyAOMSWKFIDOUWCG-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.21
Rot. Bonds2

About 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one

2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one (PubChem CID 3253339) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
PubChem CID3253339
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
SMILESCC=CC=C1N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C13H10BrNO2/c1-2-3-7-11-13(16)17-12(15-11)9-5-4-6-10(14)8-9/h2-8H,1H3
InChIKeyAOMSWKFIDOUWCG-UHFFFAOYSA-N
XLogP3.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4-but-2-enylidene-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

(4E)-2-(3-bromophenyl)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 6990803
(4Z)-2-(3-bromophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6519658
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
CID 76870476
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 171981191
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one (CID 3253339) is 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one is CC=CC=C1N=C(c2cccc(Br)c2)OC1=O.
What is the InChIKey of 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one?
The InChIKey is AOMSWKFIDOUWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-2-3-7-11-13(16)17-12(15-11)9-5-4-6-10(14)8-9/h2-8H,1H3.
What are the key properties of 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one?
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one has a molecular weight of 292.13 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one is sourced from PubChem (CID 3253339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).