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

C16H7BrClN3O6 — CID 19672101

IUPAC(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H7BrClN3O6/c17-11-3-1-8(6-14(11)21(25)26)5-13-16(22)27-15(19-13)10-7-9(20(23)24)2-4-12(10)18/h1-7H/b13-5-
InChIKeyBARFTOGAQVGIFB-ACAGNQJTSA-N
MW452.60 g/mol
LogP4.26
Rot. Bonds4

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

(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19672101) has the molecular formula C16H7BrClN3O6 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19672101
Molecular FormulaC16H7BrClN3O6
Molecular Weight452.60 g/mol
Exact Mass450.92
IUPAC Name(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H7BrClN3O6/c17-11-3-1-8(6-14(11)21(25)26)5-13-16(22)27-15(19-13)10-7-9(20(23)24)2-4-12(10)18/h1-7H/b13-5-
InChIKeyBARFTOGAQVGIFB-ACAGNQJTSA-N
XLogP4.26
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3648847
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3807424
2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4219568
(4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 6165933
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19672081
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 19672098

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 19672101) is (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is BARFTOGAQVGIFB-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H7BrClN3O6/c17-11-3-1-8(6-14(11)21(25)26)5-13-16(22)27-15(19-13)10-7-9(20(23)24)2-4-12(10)18/h1-7H/b13-5-.
What are the key properties of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 452.60 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).