(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C11H8BrNO2 — CID 6927604

IUPAC(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2ccccc2Br)C(=O)O1
InChIInChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-4-2-3-5-9(8)12/h2-6H,1H3/b10-6+
InChIKeyAATYJMATKNPXPT-UXBLZVDNSA-N
MW266.09 g/mol
LogP2.77
Rot. Bonds1

About (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 6927604) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID6927604
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2ccccc2Br)C(=O)O1
InChIInChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-4-2-3-5-9(8)12/h2-6H,1H3/b10-6+
InChIKeyAATYJMATKNPXPT-UXBLZVDNSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.77
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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Related Compounds

(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
(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-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 96893973
(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-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 11670209
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
CID 45105449
(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)-2-methyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936871

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 6927604) is (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CC1=N/C(=C/c2ccccc2Br)C(=O)O1.
What is the InChIKey of (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is AATYJMATKNPXPT-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-4-2-3-5-9(8)12/h2-6H,1H3/b10-6+.
What are the key properties of (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 266.09 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 6927604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).