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

C16H8BrClN2O4 — CID 9312930

IUPAC(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H8BrClN2O4/c17-12-5-4-9(7-14(12)20(22)23)6-13-16(21)24-15(19-13)10-2-1-3-11(18)8-10/h1-8H/b13-6-
InChIKeyFRKBATDYXUPDMQ-MLPAPPSSSA-N
MW407.61 g/mol
LogP4.36
Rot. Bonds3

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

(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 9312930) has the molecular formula C16H8BrClN2O4 and a molecular weight of 407.61 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
PubChem CID9312930
Molecular FormulaC16H8BrClN2O4
Molecular Weight407.61 g/mol
Exact Mass405.94
IUPAC Name(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H8BrClN2O4/c17-12-5-4-9(7-14(12)20(22)23)6-13-16(21)24-15(19-13)10-2-1-3-11(18)8-10/h1-8H/b13-6-
InChIKeyFRKBATDYXUPDMQ-MLPAPPSSSA-N
XLogP4.36
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.36
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-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3648847
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
(4Z)-2-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6089293

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one (CID 9312930) is (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is FRKBATDYXUPDMQ-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H8BrClN2O4/c17-12-5-4-9(7-14(12)20(22)23)6-13-16(21)24-15(19-13)10-2-1-3-11(18)8-10/h1-8H/b13-6-.
What are the key properties of (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 407.61 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9312930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).