4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

C13H13BrN2O2 — CID 5121650

IUPAC4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C13H13BrN2O2/c1-8-10(13(17)18-15-8)6-9-4-5-12(16(2)3)11(14)7-9/h4-7H,1-3H3
InChIKeyAKHJNEPWXLXQSC-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.83
Rot. Bonds2

About 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 5121650) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID5121650
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C13H13BrN2O2/c1-8-10(13(17)18-15-8)6-9-4-5-12(16(2)3)11(14)7-9/h4-7H,1-3H3
InChIKeyAKHJNEPWXLXQSC-UHFFFAOYSA-N
XLogP2.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5285609
(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
(4Z)-4-[(4-fluorophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6139821
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481168
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 5121650) is 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)C1=Cc1ccc(N(C)C)c(Br)c1.
What is the InChIKey of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is AKHJNEPWXLXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-10(13(17)18-15-8)6-9-4-5-12(16(2)3)11(14)7-9/h4-7H,1-3H3.
What are the key properties of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 309.16 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5121650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).