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

C12H11BrN2O2 — CID 3611927

IUPAC2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
SMILESCN(C)C=C1N=C(c2ccccc2Br)OC1=O
InChIInChI=1S/C12H11BrN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyWDOLOFAMGMBDIA-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.16
Rot. Bonds2

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

2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one (PubChem CID 3611927) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
PubChem CID3611927
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
SMILESCN(C)C=C1N=C(c2ccccc2Br)OC1=O
InChIInChI=1S/C12H11BrN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyWDOLOFAMGMBDIA-UHFFFAOYSA-N
XLogP2.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
CID 3844182
(4Z)-2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
CID 819907
2-(2-bromophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4590383
2-(2-bromophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 3109504
2-(2-bromophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 2875277
2-(2-bromophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 603898
(4Z)-2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 5441061
2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 1103695
(4E)-2-(2-bromophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1004822
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6183828
(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669182

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one (CID 3611927) is 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one is CN(C)C=C1N=C(c2ccccc2Br)OC1=O.
What is the InChIKey of 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The InChIKey is WDOLOFAMGMBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3.
What are the key properties of 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one has a molecular weight of 295.14 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3611927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).