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

C11H7BrN2O4 — CID 3639649

IUPAC4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C11H7BrN2O4/c1-6-13-9(11(15)18-6)4-7-2-3-8(12)10(5-7)14(16)17/h2-5H,1H3
InChIKeyFWMWWTKHJVLCQF-UHFFFAOYSA-N
MW311.09 g/mol
LogP2.67
Rot. Bonds2

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

4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 3639649) has the molecular formula C11H7BrN2O4 and a molecular weight of 311.09 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID3639649
Molecular FormulaC11H7BrN2O4
Molecular Weight311.09 g/mol
Exact Mass309.96
IUPAC Name4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C11H7BrN2O4/c1-6-13-9(11(15)18-6)4-7-2-3-8(12)10(5-7)14(16)17/h2-5H,1H3
InChIKeyFWMWWTKHJVLCQF-UHFFFAOYSA-N
XLogP2.67
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3648847
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(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
(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-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 3639649) is 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CC1=NC(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)O1.
What is the InChIKey of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is FWMWWTKHJVLCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4/c1-6-13-9(11(15)18-6)4-7-2-3-8(12)10(5-7)14(16)17/h2-5H,1H3.
What are the key properties of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 311.09 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 3639649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).